5-nitro-2-(phenylsulfanyl)benzoic acid

• ChemBase ID: 231159
• Molecular Formular: C13H9NO4S
• Molecular Mass: 275.27986
• Monoisotopic Mass: 275.02522877
• SMILES: c1(c(Sc2ccccc2)ccc([N+](=O)[O-])c1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Sc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO4S/c15-13(16)11-8-9(14(17)18)6-7-12(11)19-10-4-2-1-3-5-10/h1-8H,(H,15,16)
• InChIKey: MBGUREXFPRWNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(phenylsulfanyl)benzoic acid
• IUPAC Traditional name: 5-nitro-2-(phenylsulfanyl)benzoic acid
• Synonyms: 5-Nitro-2-phenylsulfanyl-benzoic acid

Database IDs

• CAS Number: 6345-67-1
• MDL Number: MFCD02316034
• PubChem SID: 164287069
• PubChem CID: 238950

CALCULATED PROPERTIES

• Acid pKa: 2.9380898
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2409072
• LogD (pH = 7.4): 0.27806717
• Log P: 3.7595625
• Molar Refractivity: 73.323 cm^3
• Polarizability: 27.181208 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.534

Product Information

• Purity: 95%