3-chloro-5-(chlorosulfonyl)-4-hydroxybenzoic acid

• ChemBase ID: 275088
• Molecular Formular: C7H4Cl2O5S
• Molecular Mass: 271.07466
• Monoisotopic Mass: 269.91564959
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C(=O)O)Cl)O)Cl
• Canonical SMILES: OC(=O)c1cc(Cl)c(c(c1)S(=O)(=O)Cl)O
• InChI: InChI=1S/C7H4Cl2O5S/c8-4-1-3(7(11)12)2-5(6(4)10)15(9,13)14/h1-2,10H,(H,11,12)
• InChIKey: AWRFXYMSFNUBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(chlorosulfonyl)-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-chloro-5-(chlorosulfonyl)-4-hydroxybenzoic acid
• Synonyms: 3-chloro-5-(chlorosulfonyl)-4-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD18839087
• PubChem SID: 164330998
• PubChem CID: 54593512

CALCULATED PROPERTIES

• Acid pKa: 3.8768873
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84819657
• LogD (pH = 7.4): -1.539339
• Log P: 2.527611
• Molar Refractivity: 54.2941 cm^3
• Polarizability: 21.585709 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.101

Product Information

• Purity: 95%