1,3-benzothiazol-2-ylmethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 229342
• Molecular Formular: C15H13NO3S2
• Molecular Mass: 319.39862
• Monoisotopic Mass: 319.03368528
• SMILES: S(=O)(=O)(OCc1nc2c(s1)cccc2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H13NO3S2/c1-11-6-8-12(9-7-11)21(17,18)19-10-15-16-13-4-2-3-5-14(13)20-15/h2-9H,10H2,1H3
• InChIKey: GGDQIPHYCSLYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-2-ylmethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1,3-benzothiazol-2-ylmethyl 4-methylbenzenesulfonate
• Synonyms: Toluene-4-sulfonic acid benzothiazol-2-ylmethyl ester

Database IDs

• MDL Number: MFCD02693858
• PubChem SID: 164285252
• PubChem CID: 2333037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9833739
• LogD (pH = 7.4): 3.9833999
• Log P: 3.9834
• Molar Refractivity: 81.2143 cm^3
• Polarizability: 33.645306 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 110°C
• Hydrophobicity(logP): 3.026

Product Information

• Purity: 95%