4-chloro-3-nitro-5-sulfobenzoic acid

• ChemBase ID: 180180
• Molecular Formular: C7H4ClNO7S
• Molecular Mass: 281.62716
• Monoisotopic Mass: 280.93970015
• SMILES: c1(S(=O)(=O)O)c(c([N+](=O)[O-])cc(c1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc([N+](=O)[O-])c(c(c1)S(=O)(=O)O)Cl
• InChI: InChI=1S/C7H4ClNO7S/c8-6-4(9(12)13)1-3(7(10)11)2-5(6)17(14,15)16/h1-2H,(H,10,11)(H,14,15,16)
• InChIKey: KYAQAYJIAPXFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitro-5-sulfobenzoic acid
• IUPAC Traditional name: 4-chloro-3-nitro-5-sulfobenzoic acid
• Synonyms: 4-Chloro-3-nitro-5-sulfobenzoic acid

Database IDs

• CAS Number: 130262-91-8
• PubChem SID: 164236090
• PubChem CID: 53484273

CALCULATED PROPERTIES

• Acid pKa: -3.425203
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8869724
• LogD (pH = 7.4): -4.3529415
• Log P: 1.3557643
• Molar Refractivity: 56.0662 cm^3
• Polarizability: 21.60153 Å^3
• Polar Surface Area: 137.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true