2-[5-(chlorosulfonyl)thiophen-2-yl]acetic acid

• ChemBase ID: 250277
• Molecular Formular: C6H5ClO4S2
• Molecular Mass: 240.6845
• Monoisotopic Mass: 239.93177832
• SMILES: S(=O)(=O)(c1sc(CC(=O)O)cc1)Cl
• Canonical SMILES: OC(=O)Cc1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H5ClO4S2/c7-13(10,11)6-2-1-4(12-6)3-5(8)9/h1-2H,3H2,(H,8,9)
• InChIKey: YXGUIKBJTALDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(chlorosulfonyl)thiophen-2-yl]acetic acid
• IUPAC Traditional name: [5-(chlorosulfonyl)thiophen-2-yl]acetic acid
• Synonyms: [5-(chlorosulfonyl)thien-2-yl]acetic acid

Database IDs

• MDL Number: MFCD07343895
• PubChem SID: 164306187
• PubChem CID: 16226738

CALCULATED PROPERTIES

• Acid pKa: 2.8610487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95120525
• LogD (pH = 7.4): -1.8527666
• Log P: 1.6361744
• Molar Refractivity: 47.6096 cm^3
• Polarizability: 19.571081 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): -0.912

Product Information

• Purity: 95%