4-[(4-nitrophenyl)sulfanyl]benzoic acid

• ChemBase ID: 240420
• Molecular Formular: C13H9NO4S
• Molecular Mass: 275.27986
• Monoisotopic Mass: 275.02522877
• SMILES: [N+](=O)(c1ccc(Sc2ccc(C(=O)O)cc2)cc1)[O-]
• Canonical SMILES: OC(=O)c1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)
• InChIKey: RSACONFHXJUVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-nitrophenyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 4-[(4-nitrophenyl)sulfanyl]benzoic acid
• Synonyms: 4-[(4-nitrophenyl)sulfanyl]benzoic acid

Database IDs

• MDL Number: MFCD12550242
• PubChem SID: 164296330
• PubChem CID: 12572244

CALCULATED PROPERTIES

• Acid pKa: 4.040226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2886608
• LogD (pH = 7.4): 0.62401783
• Log P: 3.7595625
• Molar Refractivity: 73.323 cm^3
• Polarizability: 27.176474 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.108

Product Information

• Purity: 95%