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

• ChemBase ID: 231628
• Molecular Formular: C14H10ClNO3S2
• Molecular Mass: 339.8171
• Monoisotopic Mass: 338.97906287
• SMILES: S(=O)(=O)(OCc1nc2c(s1)cccc2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)OCc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H10ClNO3S2/c15-10-5-7-11(8-6-10)21(17,18)19-9-14-16-12-3-1-2-4-13(12)20-14/h1-8H,9H2
• InChIKey: MVATZGWBWNKBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazol-2-ylmethyl 4-chlorobenzene-1-sulfonate
• IUPAC Traditional name: 1,3-benzothiazol-2-ylmethyl 4-chlorobenzenesulfonate
• Synonyms: 4-Chloro-benzenesulfonic acid benzothiazol-2-ylmethyl ester

Database IDs

• MDL Number: MFCD03984471
• PubChem SID: 164287538
• PubChem CID: 2369674

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.073997
• LogD (pH = 7.4): 4.0740232
• Log P: 4.0740232
• Molar Refractivity: 80.9779 cm^3
• Polarizability: 33.782684 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.24

Product Information

• Purity: 95%