5-(chlorosulfonyl)-2-methoxybenzoic acid

• ChemBase ID: 54673
• Molecular Formular: C8H7ClO5S
• Molecular Mass: 250.65618
• Monoisotopic Mass: 249.970272
• SMILES: C(=O)(c1c(ccc(c1)S(=O)(=O)Cl)OC)O
• Canonical SMILES: COc1ccc(cc1C(=O)O)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO5S/c1-14-7-3-2-5(15(9,12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: OUBZCDOQEMLMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorosulfonyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-(chlorosulfonyl)-2-methoxybenzoic acid
• Synonyms: 5-(chlorosulfonyl)-2-methoxybenzoic acid; 5-Chlorosulphonyl-2-methoxybenzoic acid; 5-Chlorosulfonyl-2-methoxybenzoic acid

Database IDs

• CAS Number: 51904-91-7
• MDL Number: MFCD00066912
• PubChem SID: 162059436
• PubChem CID: 104007

CALCULATED PROPERTIES

• Acid pKa: 3.3655128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.70105433
• LogD (pH = 7.4): -1.991917
• Log P: 1.4194605
• Molar Refractivity: 53.9716 cm^3
• Polarizability: 21.440989 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.379

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%