4-[(3-nitrobenzenesulfonyl)oxy]benzoic acid

• ChemBase ID: 231246
• Molecular Formular: C13H9NO7S
• Molecular Mass: 323.27806
• Monoisotopic Mass: 323.00997263
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1)Oc1ccc(C(=O)O)cc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9NO7S/c15-13(16)9-4-6-11(7-5-9)21-22(19,20)12-3-1-2-10(8-12)14(17)18/h1-8H,(H,15,16)
• InChIKey: QHMZISCDKSPNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-nitrobenzenesulfonyl)oxy]benzoic acid
• IUPAC Traditional name: 4-[(3-nitrobenzenesulfonyl)oxy]benzoic acid
• Synonyms: 4-(3-Nitro-benzenesulfonyloxy)-benzoic acid

Database IDs

• MDL Number: MFCD03964682
• PubChem SID: 164287156
• PubChem CID: 2384568

CALCULATED PROPERTIES

• Acid pKa: 4.138283
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4103792
• LogD (pH = 7.4): -0.2868459
• Log P: 2.787639
• Molar Refractivity: 75.5213 cm^3
• Polarizability: 29.105864 Å^3
• Polar Surface Area: 126.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.911

Product Information

• Purity: 95%