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

• ChemBase ID: 164659
• Molecular Formular: C9H7ClO4S
• Molecular Mass: 246.66748
• Monoisotopic Mass: 245.97535738
• SMILES: c1c(ccc(c1)/C=C/C(=O)O)S(=O)(=O)Cl
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
• InChIKey: ZGGPGWYMMZNPOY-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoic acid
• Synonyms: 3-[4-(Chlorosulfonyl)phenyl]-2-propenoic Acid; 3-(4-Chlorosulfonylphenyl)acrylic Acid; 4-Chlorosulfonylcinnamic Acid; 3-(4-Chlorosulfonyl-phenyl)-acrylic acid

Database IDs

• CAS Number: 17641-30-4
• MDL Number: MFCD00024887
• PubChem SID: 162258794
• PubChem CID: 5934813

CALCULATED PROPERTIES

• Acid pKa: 2.9179273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4543717
• LogD (pH = 7.4): -1.4011711
• Log P: 2.0823894
• Molar Refractivity: 57.2541 cm^3
• Polarizability: 22.34185 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMF; Ethyl Acetate
• Apperance: Brownish Yellow Solid
• Melting Point: >190°C (dec.); 200 - 202°C
• Hydrophobicity(logP): 0.267

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 95%