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Ethanesulfonic acid
Authors
Cui, Q., Lewis, I., Jofre, F., Anderson, M.E., Markley, J.L.
Systematic name
ethanesulfonate
InChi code

InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1

Canonical SMILES

CCS(=O)(=O)[O-]

Formula
C2 H5 O3 S -
Formula weight:
109.1243 g/mol
Exptl. method
SOLUTION NMR
Chemcal Shifts
1H: 5, 13C: 2 assignments Detail
IDEntity IDSeq IDComp IDAtom IDAtom typeValVal errAmbig. code
1111C5C48.1281
2111C8C11.0961
3111H7H2.9041
4111H8H2.9041
5111H9H1.2651
6111H10H1.2651
7111H11H1.2651

Release date
2008-01-31
Citation
Database resources of the National Center for Biotechnology Information
Wheeler, D.L., Barrett, T., Benson, D.A., Bryant, S.H., Canese, K., Chetvenin, V., Church, D.M., DiCuccio, M., Edgar, R., Federhen, S., Geer, L.Y., Helmberg, W., Kapustin, Y., Kenton, D.L., Khovayko, O., Lipman, D.J., Madden, T.L., Maglott, D.R., Ostell, J., Pruitt, K.D., Schuler, G.D., Schriml, L.M., Sequeira, E., Sherry, S.T., Sirotkin, K., Souvorov, A., Starchenko, G., Suzek, T.O., Tatusov, R., Tatusova, T.A., Bagner, L., Yaschenko, E.
Nucleic Acids Res. (2007), 35, D5-12, PubMed 17170002 , DOI 10.1093/nar/gkl1031
from PubChem
PubChem CID:
3717105
InChiKey:
CCIVGXIOQKPBKL-UHFFFAOYSA-M
Heavy atoms:
6
H-Bond donors:
0
H-Bond acceptors:
3
Rotatable bonds:
0
Polar area:
65 Å2
Complexity:
91
XLogP3:
0.0
Experiments performed 7 experiments Detail
1 1D 1H
Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4


#NameIsotope labelingTypeConcentration
1ETHANESULFONIC ACIDnatural abundanceSolute100 mM
2D2OSolvent100 %
3sodium phosphateBuffer50 mM
4sodium azideCytocide500 uM
5DSSReference500 uM
Assigned peak list

Spectral dimensions 1


Spectral regionAtom typeSpectral width
Full HH7002.801
Peak IDDim IDValEntity IDSeq IDComp IDAtom IDDetails
112.904111H7
112.904111H8
211.265111H9
211.265111H10
211.265111H11
bmse000400: spectral image for 1D 1H
2 2D [1H,1H]-TOCSY
Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4


#NameIsotope labelingTypeConcentration
1ETHANESULFONIC ACIDnatural abundanceSolute100 mM
2D2OSolvent100 %
3sodium phosphateBuffer50 mM
4sodium azideCytocide500 uM
5DSSReference500 uM
bmse000400: spectral image for 2D [1H,1H]-TOCSY
3 1D 13C
Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4


#NameIsotope labelingTypeConcentration
1ETHANESULFONIC ACIDnatural abundanceSolute100 mM
2D2OSolvent100 %
3sodium phosphateBuffer50 mM
4sodium azideCytocide500 uM
5DSSReference500 uM
Assigned peak list

Spectral dimensions 1


Spectral regionAtom typeSpectral width
Full CC27777.78
Peak IDDim IDValEntity IDSeq IDComp IDAtom IDDetails
1148.128111C5
2111.096111C8
bmse000400: spectral image for 1D 13C
4 1D DEPT90
Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4


#NameIsotope labelingTypeConcentration
1ETHANESULFONIC ACIDnatural abundanceSolute100 mM
2D2OSolvent100 %
3sodium phosphateBuffer50 mM
4sodium azideCytocide500 uM
5DSSReference500 uM
bmse000400: spectral image for 1D DEPT90
5 1D DEPT135
Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4


#NameIsotope labelingTypeConcentration
1ETHANESULFONIC ACIDnatural abundanceSolute100 mM
2D2OSolvent100 %
3sodium phosphateBuffer50 mM
4sodium azideCytocide500 uM
5DSSReference500 uM
Assigned peak list

Spectral dimensions 1


Spectral regionAtom typeSpectral width
Full CC27662.52
Peak IDDim IDValEntity IDSeq IDComp IDAtom IDDetails
1148.114111C5
2111.085111C8
bmse000400: spectral image for 1D DEPT135
6 2D [1H,13C]-HSQC
Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4


#NameIsotope labelingTypeConcentration
1ETHANESULFONIC ACIDnatural abundanceSolute100 mM
2D2OSolvent100 %
3sodium phosphateBuffer50 mM
4sodium azideCytocide500 uM
5DSSReference500 uM
Assigned peak list

Spectral dimensions 2


Spectral regionAtom typeSpectral width
Full HH7002.801
Full CC7541.478
Peak IDDim IDValEntity IDSeq IDComp IDAtom IDDetails
112.918111H7
112.918111H8
1248.026111C5Long range coupling with peak(s) to c8
211.278111H9
211.278111H10
211.278111H11
2210.995111C8
bmse000400: spectral image for 2D [1H,13C]-HSQC
7 2D [1H,13C]-HMBC
Instrument

Bruker DMX - 500 MHz

Sample

State isotropic, Temperature 298 K, pH 7.4


#NameIsotope labelingTypeConcentration
1ETHANESULFONIC ACIDnatural abundanceSolute100 mM
2D2OSolvent100 %
3sodium phosphateBuffer50 mM
4sodium azideCytocide500 uM
5DSSReference500 uM
bmse000400: spectral image for 2D [1H,13C]-HMBC
Keywords: Ethanesulfonate, Ethanesulfonic acid sodium salt monohydrate, Natrium-ethansulfonat monohydrate