1,2,3,4-tetrahydroisoquinoline-2-sulfonyl chloride

• ChemBase ID: 254116
• Molecular Formular: C9H10ClNO2S
• Molecular Mass: 231.6992
• Monoisotopic Mass: 231.01207725
• SMILES: S(=O)(=O)(N1Cc2c(CC1)cccc2)Cl
• Canonical SMILES: ClS(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C9H10ClNO2S/c10-14(12,13)11-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7H2
• InChIKey: BFBQTBDTSDOYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroisoquinoline-2-sulfonyl chloride
• IUPAC Traditional name: 3,4-dihydro-1H-isoquinoline-2-sulfonyl chloride
• Synonyms: 3,4-dihydroisoquinoline-2(1H)-sulfonyl chloride; 3,4-dihydro-2(1H)-isoquinolinesulfonyl chloride

Database IDs

• CAS Number: 195987-27-0
• MDL Number: MFCD08443056
• PubChem SID: 164310026
• PubChem CID: 16769825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.560682
• LogD (pH = 7.4): 1.560682
• Log P: 1.560682
• Molar Refractivity: 56.5935 cm^3
• Polarizability: 22.368326 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.82

Product Information

• Purity: 95%