ethanesulfonate

C2H5O3S- — CID 3717105

IUPACethanesulfonate
SMILESCCS(=O)(=O)[O-]
InChIInChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
InChIKeyCCIVGXIOQKPBKL-UHFFFAOYSA-M
MW109.13 g/mol
LogP-0.45
Rot. Bonds1

About ethanesulfonate

ethanesulfonate (PubChem CID 3717105) has the molecular formula C2H5O3S- and a molecular weight of 109.13 g/mol. Its IUPAC name is ethanesulfonate.

Molecular Properties

Compound Nameethanesulfonate
PubChem CID3717105
Molecular FormulaC2H5O3S-
Molecular Weight109.13 g/mol
Exact Mass109.00
IUPAC Nameethanesulfonate
SMILESCCS(=O)(=O)[O-]
InChIInChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
InChIKeyCCIVGXIOQKPBKL-UHFFFAOYSA-M
XLogP-0.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanesulfonate?
The IUPAC name of ethanesulfonate (CID 3717105) is ethanesulfonate.
What is the SMILES notation for ethanesulfonate?
The canonical SMILES for ethanesulfonate is CCS(=O)(=O)[O-].
What is the InChIKey of ethanesulfonate?
The InChIKey is CCIVGXIOQKPBKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1.
What are the key properties of ethanesulfonate?
ethanesulfonate has a molecular weight of 109.13 g/mol, XLogP of -0.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonate is sourced from PubChem (CID 3717105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).