2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228525
• Molecular Formular: C14H11ClN2O7S
• Molecular Mass: 386.76434
• Monoisotopic Mass: 385.99754938
• SMILES: S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OC)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H11ClN2O7S/c1-24-13-5-2-8(17(20)21)6-12(13)16-25(22,23)9-3-4-11(15)10(7-9)14(18)19/h2-7,16H,1H3,(H,18,19)
• InChIKey: TZMFIIMOMHBWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
• Synonyms: 2-Chloro-5-(2-methoxy-5-nitro-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02704170
• PubChem SID: 164284435
• PubChem CID: 2317631

CALCULATED PROPERTIES

• Acid pKa: 2.740112
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.20316836
• LogD (pH = 7.4): -1.4927003
• Log P: 2.5048516
• Molar Refractivity: 88.7391 cm^3
• Polarizability: 34.084305 Å^3
• Polar Surface Area: 138.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 2.904

Product Information

• Purity: 95%