(2E)-3-(4-chloro-2-methanesulfonylphenyl)prop-2-enoic acid

• ChemBase ID: 12286
• Molecular Formular: C10H9ClO4S
• Molecular Mass: 260.69406
• Monoisotopic Mass: 259.99100745
• SMILES: C(=O)(/C=C/c1ccc(cc1S(=O)(=O)C)Cl)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1S(=O)(=O)C)Cl
• InChI: InChI=1S/C10H9ClO4S/c1-16(14,15)9-6-8(11)4-2-7(9)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
• InChIKey: MIPMROMSCSKIEH-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-chloro-2-methanesulfonylphenyl)prop-2-enoic acid; 3-(4-chloro-2-methanesulfonylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-chloro-2-methanesulfonylphenyl)prop-2-enoic acid; 3-(4-chloro-2-methanesulfonylphenyl)prop-2-enoic acid
• Synonyms: (2E)-3-[4-Chloro-2-(methylsulfonyl)phenyl]-acrylic acid; (2E)-3-[4-Chloro-2-(methylsulphonyl)phenyl]acrylic acid

Database IDs

• CAS Number: 849035-82-1
• MDL Number: MFCD04037952
• PubChem SID: 160975593
• PubChem CID: 5706573

CALCULATED PROPERTIES

• Acid pKa: 3.3840828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5223474
• LogD (pH = 7.4): -1.8264446
• Log P: 1.5804394
• Molar Refractivity: 61.8683 cm^3
• Polarizability: 24.154161 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-253°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false