Standard Compound Records

Database Entry: cq_13152

2D-Structure

3D-Structure

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Basic Information

Name:ETHANESULFONIC ACID
Synonyms:ETHANESULFONIC ACID;ethanesulfonic acid
Molecular Weight:110.13224
Formula:C2H6O3S
CAS:
Isomeric SMILES:CCS(=O)(=O)O
Canonical SMILES:CCS(O)(=O)=O
InChI:InChI=1/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.47 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|ESA|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00320 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C110611,2,3,4116.1N_AN_AN_A
2C211710,12,5,62246.6N_AN_AN_A
3S12811,7,9,866N_AN_AN_AN_A
4O741233N_AN_AN_AN_A
5O9512,143N_AN_AN_AN_A
6O841253N_AN_AN_AN_A
7H2210N_AN_A1.45N_AN_AN_A
8H3210N_AN_A1.45N_AN_AN_A
9H4210N_AN_A1.45N_AN_AN_A
10H5311N_AN_A3.45N_AN_AN_A
11H6311N_AN_A3.45N_AN_AN_A
12H119N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:110.003764749
C13N14 Mass data:112.010474424
C12N15 Mass data:110.003764749
C13N15 Mass data:112.010474424

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: