4-(chlorosulfonyl)thiophene-2-carboxylic acid

• ChemBase ID: 258207
• Molecular Formular: C5H3ClO4S2
• Molecular Mass: 226.65792
• Monoisotopic Mass: 225.91612826
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1scc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H3ClO4S2/c6-12(9,10)3-1-4(5(7)8)11-2-3/h1-2H,(H,7,8)
• InChIKey: JHUDMONBNZNYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)thiophene-2-carboxylic acid
• Synonyms: 4-(chlorosulfonyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD19159486
• PubChem SID: 164314117
• PubChem CID: 12704281

CALCULATED PROPERTIES

• Acid pKa: 3.3005397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.69232976
• LogD (pH = 7.4): -1.9359733
• Log P: 1.4900131
• Molar Refractivity: 44.3983 cm^3
• Polarizability: 17.76861 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.323

Product Information

• Purity: 95%