2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-5-nitrobenzoic acid

• ChemBase ID: 231578
• Molecular Formular: C9H7N5O4S
• Molecular Mass: 281.24798
• Monoisotopic Mass: 281.02187473
• SMILES: c1(n(nnn1)C)Sc1c(cc([N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Sc1nnnn1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N5O4S/c1-13-9(10-11-12-13)19-7-3-2-5(14(17)18)4-6(7)8(15)16/h2-4H,1H3,(H,15,16)
• InChIKey: VZOHBELMYVQRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02061313
• PubChem SID: 164287488
• PubChem CID: 2415337

CALCULATED PROPERTIES

• Acid pKa: 2.8234446
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7971766
• LogD (pH = 7.4): -1.6688849
• Log P: 1.8232783
• Molar Refractivity: 80.2729 cm^3
• Polarizability: 24.2684 Å^3
• Polar Surface Area: 126.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 208°C
• Hydrophobicity(logP): 1.307

Product Information

• Purity: 95%