3-[4-bromo-5-(chlorosulfonyl)thiophen-2-yl]prop-2-enoic acid

• ChemBase ID: 284331
• Molecular Formular: C7H4BrClO4S2
• Molecular Mass: 331.59126
• Monoisotopic Mass: 329.84229029
• SMILES: c1(S(=O)(=O)Cl)c(cc(s1)/C=C/C(=O)O)Br
• Canonical SMILES: OC(=O)/C=C/c1cc(c(s1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C7H4BrClO4S2/c8-5-3-4(1-2-6(10)11)14-7(5)15(9,12)13/h1-3H,(H,10,11)
• InChIKey: LYRLYWXHYMEDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-bromo-5-(chlorosulfonyl)thiophen-2-yl]prop-2-enoic acid
• IUPAC Traditional name: 3-[4-bromo-5-(chlorosulfonyl)thiophen-2-yl]prop-2-enoic acid
• Synonyms: 3-[4-bromo-5-(chlorosulfonyl)thiophen-2-yl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD20502133
• PubChem SID: 180669862
• PubChem CID: 54595957

CALCULATED PROPERTIES

• Acid pKa: 2.2691846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12416598
• LogD (pH = 7.4): -0.5887103
• Log P: 2.9300191
• Molar Refractivity: 60.9267 cm^3
• Polarizability: 24.28417 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.818

Product Information

• Purity: 95%