5-(chlorosulfonyl)thiophene-3-carboxylic acid

• ChemBase ID: 251786
• Molecular Formular: C5H3ClO4S2
• Molecular Mass: 226.65792
• Monoisotopic Mass: 225.91612826
• SMILES: S(=O)(=O)(c1cc(cs1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1csc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H3ClO4S2/c6-12(9,10)4-1-3(2-11-4)5(7)8/h1-2H,(H,7,8)
• InChIKey: UXWVXKQSUVKKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)thiophene-3-carboxylic acid
• Synonyms: 5-(chlorosulfonyl)thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD07838406
• PubChem SID: 164307696
• PubChem CID: 16227019

CALCULATED PROPERTIES

• Acid pKa: 3.5108097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45771027
• LogD (pH = 7.4): -1.8485593
• Log P: 1.5235697
• Molar Refractivity: 43.7741 cm^3
• Polarizability: 17.771042 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): -0.323

Product Information

• Purity: 95%