3-(chlorosulfonyl)-4-methoxybenzoic acid

• ChemBase ID: 233488
• Molecular Formular: C8H7ClO5S
• Molecular Mass: 250.65618
• Monoisotopic Mass: 249.970272
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)C(=O)O
• InChI: InChI=1S/C8H7ClO5S/c1-14-6-3-2-5(8(10)11)4-7(6)15(9,12)13/h2-4H,1H3,(H,10,11)
• InChIKey: OWBBPHXIAFVUMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-4-methoxybenzoic acid
• Synonyms: 3-(chlorosulfonyl)-4-methoxybenzoic acid

Database IDs

• CAS Number: 50803-29-7
• MDL Number: MFCD00024880
• PubChem SID: 164289398
• PubChem CID: 3854888

CALCULATED PROPERTIES

• Acid pKa: 4.0483828
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.043628518
• LogD (pH = 7.4): -1.7112039
• Log P: 1.4194605
• Molar Refractivity: 53.9716 cm^3
• Polarizability: 21.44201 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.051

Product Information

• Purity: 95%