(2E)-3-[3-(chlorosulfonyl)-4-methoxyphenyl]prop-2-enoic acid

• ChemBase ID: 236131
• Molecular Formular: C10H9ClO5S
• Molecular Mass: 276.69346
• Monoisotopic Mass: 275.98592207
• SMILES: S(=O)(=O)(c1c(ccc(c1)/C=C/C(=O)O)OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)/C=C/C(=O)O
• InChI: InChI=1S/C10H9ClO5S/c1-16-8-4-2-7(3-5-10(12)13)6-9(8)17(11,14)15/h2-6H,1H3,(H,12,13)/b5-3+
• InChIKey: KJKNRKFUULYNRF-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(chlorosulfonyl)-4-methoxyphenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(chlorosulfonyl)-4-methoxyphenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[3-(chlorosulfonyl)-4-methoxyphenyl]acrylic acid

Database IDs

• MDL Number: MFCD06345758
• PubChem SID: 164292041
• PubChem CID: 5935256

CALCULATED PROPERTIES

• Acid pKa: 2.936894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5950134
• LogD (pH = 7.4): -1.556902
• Log P: 1.924718
• Molar Refractivity: 63.7173 cm^3
• Polarizability: 24.902922 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.186

Product Information

• Purity: 95%