1-(1,3-benzothiazol-2-yl)ethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 237895
• Molecular Formular: C16H15NO3S2
• Molecular Mass: 333.4252
• Monoisotopic Mass: 333.04933535
• SMILES: S(=O)(=O)(OC(c1nc2c(s1)cccc2)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC(c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C16H15NO3S2/c1-11-7-9-13(10-8-11)22(18,19)20-12(2)16-17-14-5-3-4-6-15(14)21-16/h3-10,12H,1-2H3
• InChIKey: LUFVVEPVDDTGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1-(1,3-benzothiazol-2-yl)ethyl 4-methylbenzenesulfonate
• Synonyms: 1-(1,3-benzothiazol-2-yl)ethyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 57527-78-3
• MDL Number: MFCD06655110
• PubChem SID: 164293805
• PubChem CID: 3860329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5521417
• LogD (pH = 7.4): 4.552164
• Log P: 4.5521646
• Molar Refractivity: 85.7082 cm^3
• Polarizability: 35.485405 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.335

Product Information

• Purity: 95%