2-(chloromethyl)-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 231335
• Molecular Formular: C8H6ClNO3S
• Molecular Mass: 231.65614
• Monoisotopic Mass: 230.97569174
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCl
• Canonical SMILES: ClCN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C8H6ClNO3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5H2
• InChIKey: RFAHYFCQZDZXLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 2-(chloromethyl)-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 2-Chloromethyl-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[d]isothiazol-3-one

Database IDs

• CAS Number: 13947-21-2
• MDL Number: MFCD00661186
• PubChem SID: 164287245
• PubChem CID: 2302435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2862465
• LogD (pH = 7.4): 1.2862465
• Log P: 1.2862465
• Molar Refractivity: 51.9304 cm^3
• Polarizability: 20.40133 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.157

Product Information

• Purity: 95%