2-chloroethane-1-sulfonic acid

• ChemBase ID: 109701
• Molecular Formular: C2H5ClO3S
• Molecular Mass: 144.5773
• Monoisotopic Mass: 143.9647927
• SMILES: OS(=O)(=O)CCCl
• Canonical SMILES: ClCCS(=O)(=O)O
• InChI: InChI=1S/C2H5ClO3S/c3-1-2-7(4,5)6/h1-2H2,(H,4,5,6)
• InChIKey: FXKMTSIKHBYZSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethane-1-sulfonic acid
• IUPAC Traditional name: 2-chloroethanesulfonic acid
• Synonyms: CHLOROETHANESULFONIC ACID, SODIUM

Database IDs

• CAS Number: 15484-44-3
• PubChem SID: 162089235
• PubChem CID: 28865

CALCULATED PROPERTIES

• Acid pKa: -1.8801492
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.520089
• LogD (pH = 7.4): -2.5200932
• Log P: -0.1436945
• Molar Refractivity: 25.9986 cm^3
• Polarizability: 11.163255 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212268

MP Biomedicals Rare Chemical collection