1-(2-chloroethyl)-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride

• ChemBase ID: 236050
• Molecular Formular: C11H13Cl2NO2S
• Molecular Mass: 294.19742
• Monoisotopic Mass: 293.00440502
• SMILES: S(=O)(=O)(c1cc2N(CCCc2cc1)CCCl)Cl
• Canonical SMILES: ClCCN1CCCc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H13Cl2NO2S/c12-5-7-14-6-1-2-9-3-4-10(8-11(9)14)17(13,15)16/h3-4,8H,1-2,5-7H2
• InChIKey: CGLSXYXBSFAKHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride
• IUPAC Traditional name: 1-(2-chloroethyl)-3,4-dihydro-2H-quinoline-7-sulfonyl chloride
• Synonyms: 1-(2-chloroethyl)-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD22196502
• PubChem SID: 164291960
• PubChem CID: 71755632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1765325
• LogD (pH = 7.4): 3.1765397
• Log P: 3.1765397
• Molar Refractivity: 71.9347 cm^3
• Polarizability: 27.80198 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.591

Product Information

• Purity: 95%