2-{[1-(2,2,2-trifluoroethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetic acid

• ChemBase ID: 268038
• Molecular Formular: C5H5F3N4O2S
• Molecular Mass: 242.1790096
• Monoisotopic Mass: 242.00853108
• SMILES: n1(c(nnn1)SCC(=O)O)CC(F)(F)F
• Canonical SMILES: OC(=O)CSc1nnnn1CC(F)(F)F
• InChI: InChI=1S/C5H5F3N4O2S/c6-5(7,8)2-12-4(9-10-11-12)15-1-3(13)14/h1-2H2,(H,13,14)
• InChIKey: QLBMSNXJPBADAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,2,2-trifluoroethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[1-(2,2,2-trifluoroethyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}acetic acid
• Synonyms: 2-{[1-(2,2,2-trifluoroethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD11202805
• PubChem SID: 164323948
• PubChem CID: 29070456

CALCULATED PROPERTIES

• Acid pKa: 3.229367
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.462741
• LogD (pH = 7.4): -2.6532078
• Log P: 0.7869245
• Molar Refractivity: 57.4491 cm^3
• Polarizability: 16.290598 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -0.012

Product Information

• Purity: 95%