4-(2-chloroethyl)benzene-1-sulfonic acid

• ChemBase ID: 121801
• Molecular Formular: C8H9ClO3S
• Molecular Mass: 220.67326
• Monoisotopic Mass: 219.99609283
• SMILES: S(=O)(=O)(c1ccc(cc1)CCCl)O
• Canonical SMILES: ClCCc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C8H9ClO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2,(H,10,11,12)
• InChIKey: ZVDGSGOXAMGDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-(2-chloroethyl)benzenesulfonic acid
• Synonyms: 4-(2-chloroethyl)benzenesulfonic acid

Database IDs

• PubChem SID: 162216154
• PubChem CID: 4914688

CALCULATED PROPERTIES

• Acid pKa: -2.3489244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34634152
• LogD (pH = 7.4): -0.34634295
• Log P: 2.0300558
• Molar Refractivity: 51.3024 cm^3
• Polarizability: 20.423496 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true