[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 279563
• Molecular Formular: C16H12F3NO3S2
• Molecular Mass: 387.3965896
• Monoisotopic Mass: 387.02106991
• SMILES: S(=O)(=O)(OCc1nc2c(s1)ccc(C(F)(F)F)c2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCc1nc2c(s1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C16H12F3NO3S2/c1-10-2-5-12(6-3-10)25(21,22)23-9-15-20-13-8-11(16(17,18)19)4-7-14(13)24-15/h2-8H,9H2,1H3
• InChIKey: KFBWZVWWRCPAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl 4-methylbenzenesulfonate
• Synonyms: [5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD08271862
• PubChem SID: 164335473
• PubChem CID: 7131980

CALCULATED PROPERTIES

• Polarizability: 34.77516 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8612328
• LogD (pH = 7.4): 4.8612485
• Log P: 4.8612485
• Molar Refractivity: 87.188 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.986

Product Information

• Purity: 95%