3-(chlorosulfonyl)-4-methyl-5-nitrobenzoic acid

• ChemBase ID: 236891
• Molecular Formular: C8H6ClNO6S
• Molecular Mass: 279.65434
• Monoisotopic Mass: 278.9604356
• SMILES: S(=O)(=O)(c1c(c([N+](=O)[O-])cc(c1)C(=O)O)C)Cl
• Canonical SMILES: OC(=O)c1cc([N+](=O)[O-])c(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H6ClNO6S/c1-4-6(10(13)14)2-5(8(11)12)3-7(4)17(9,15)16/h2-3H,1H3,(H,11,12)
• InChIKey: ULXAVQYPPDSMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)-4-methyl-5-nitrobenzoic acid
• IUPAC Traditional name: 3-(chlorosulfonyl)-4-methyl-5-nitrobenzoic acid
• Synonyms: 3-(chlorosulfonyl)-4-methyl-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD10693049
• PubChem SID: 164292801
• PubChem CID: 43118929

CALCULATED PROPERTIES

• Acid pKa: 3.6214857
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15591055
• LogD (pH = 7.4): -1.3048832
• Log P: 2.0305374
• Molar Refractivity: 59.8743 cm^3
• Polarizability: 22.707968 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.285

Product Information

• Purity: 95%