4-(chlorosulfonyl)thiophene-3-carboxylic acid

• ChemBase ID: 286292
• Molecular Formular: C5H3ClO4S2
• Molecular Mass: 226.65792
• Monoisotopic Mass: 225.91612826
• SMILES: c1(S(=O)(=O)Cl)c(C(=O)O)csc1
• Canonical SMILES: OC(=O)c1cscc1S(=O)(=O)Cl
• InChI: InChI=1S/C5H3ClO4S2/c6-12(9,10)4-2-11-1-3(4)5(7)8/h1-2H,(H,7,8)
• InChIKey: MMLNWWZFLCSBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorosulfonyl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 4-(chlorosulfonyl)thiophene-3-carboxylic acid
• Synonyms: 4-(chlorosulfonyl)thiophene-3-carboxylic acid

Database IDs

• MDL Number: MFCD21602762
• PubChem SID: 180671823
• PubChem CID: 23334143

CALCULATED PROPERTIES

• Acid pKa: 3.3788934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7501694
• LogD (pH = 7.4): -2.0505807
• Log P: 1.3575737
• Molar Refractivity: 44.6142 cm^3
• Polarizability: 17.763628 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.323

Product Information

• Purity: 95%