sodium 1-chloroethanesulfonate

C2H4ClNaO3S — CID 517178

IUPACsodium 1-chloroethanesulfonate
SMILESCC(Cl)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H5ClO3S.Na/c1-2(3)7(4,5)6;/h2H,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyAKTHLFYZKHPYBY-UHFFFAOYSA-M
MW166.56 g/mol
LogP-2.88
Rot. Bonds1

About sodium 1-chloroethanesulfonate

sodium 1-chloroethanesulfonate (PubChem CID 517178) has the molecular formula C2H4ClNaO3S and a molecular weight of 166.56 g/mol. Its IUPAC name is sodium 1-chloroethanesulfonate.

Molecular Properties

Compound Namesodium 1-chloroethanesulfonate
PubChem CID517178
Molecular FormulaC2H4ClNaO3S
Molecular Weight166.56 g/mol
Exact Mass165.95
IUPAC Namesodium 1-chloroethanesulfonate
SMILESCC(Cl)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C2H5ClO3S.Na/c1-2(3)7(4,5)6;/h2H,1H3,(H,4,5,6);/q;+1/p-1
InChIKeyAKTHLFYZKHPYBY-UHFFFAOYSA-M
XLogP-2.88
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.56
LogP ≤ 5-2.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-chloroethanesulfonate?
The IUPAC name of sodium 1-chloroethanesulfonate (CID 517178) is sodium 1-chloroethanesulfonate.
What is the SMILES notation for sodium 1-chloroethanesulfonate?
The canonical SMILES for sodium 1-chloroethanesulfonate is CC(Cl)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-chloroethanesulfonate?
The InChIKey is AKTHLFYZKHPYBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H5ClO3S.Na/c1-2(3)7(4,5)6;/h2H,1H3,(H,4,5,6);/q;+1/p-1.
What are the key properties of sodium 1-chloroethanesulfonate?
sodium 1-chloroethanesulfonate has a molecular weight of 166.56 g/mol, XLogP of -2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-chloroethanesulfonate is sourced from PubChem (CID 517178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).