5-(chlorosulfonyl)thiophene-2-carboxylic acid

• ChemBase ID: 284984
• Molecular Formular: C5H3ClO4S2
• Molecular Mass: 226.65792
• Monoisotopic Mass: 225.91612826
• SMILES: S(=O)(=O)(c1sc(cc1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H3ClO4S2/c6-12(9,10)4-2-1-3(11-4)5(7)8/h1-2H,(H,7,8)
• InChIKey: FWVXNSQOBHTXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)thiophene-2-carboxylic acid
• Synonyms: 5-(chlorosulfonyl)thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD10485859
• PubChem SID: 180670515
• PubChem CID: 12704282

CALCULATED PROPERTIES

• Acid pKa: 3.2432117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58059466
• LogD (pH = 7.4): -1.7815148
• Log P: 1.6560091
• Molar Refractivity: 43.5582 cm^3
• Polarizability: 17.775494 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.323

Product Information

• Purity: 95%