5-nitro-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]benzoic acid

• ChemBase ID: 231639
• Molecular Formular: C14H9N5O4S
• Molecular Mass: 343.31736
• Monoisotopic Mass: 343.03752479
• SMILES: c1(n(nnn1)c1ccccc1)Sc1c(cc([N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Sc1nnnn1c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H9N5O4S/c20-13(21)11-8-10(19(22)23)6-7-12(11)24-14-15-16-17-18(14)9-4-2-1-3-5-9/h1-8H,(H,20,21)
• InChIKey: ZEKBXTUQEKTDEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]benzoic acid
• IUPAC Traditional name: 5-nitro-2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]benzoic acid
• Synonyms: 5-Nitro-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-benzoic acid

Database IDs

• MDL Number: MFCD00514454
• PubChem SID: 164287549
• PubChem CID: 777907

CALCULATED PROPERTIES

• Acid pKa: 2.8216383
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.8592058
• LogD (pH = 7.4): -0.011074439
• Log P: 3.4812367
• Molar Refractivity: 89.7312 cm^3
• Polarizability: 32.597416 Å^3
• Polar Surface Area: 126.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 2.597

Product Information

• Purity: 95%