3-propanoyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonyl chloride

• ChemBase ID: 277869
• Molecular Formular: C13H16ClNO3S
• Molecular Mass: 301.78904
• Monoisotopic Mass: 301.05394206
• SMILES: S(=O)(=O)(c1cc2c(CCN(C(=O)CC)CC2)cc1)Cl
• Canonical SMILES: CCC(=O)N1CCc2c(CC1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C13H16ClNO3S/c1-2-13(16)15-7-5-10-3-4-12(19(14,17)18)9-11(10)6-8-15/h3-4,9H,2,5-8H2,1H3
• InChIKey: BKANBYOFTKROAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propanoyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonyl chloride
• IUPAC Traditional name: 3-propanoyl-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonyl chloride
• Synonyms: 3-propanoyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD19686552
• PubChem SID: 164333779
• PubChem CID: 54594776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.116925
• LogD (pH = 7.4): 2.1169255
• Log P: 2.1169255
• Molar Refractivity: 75.7576 cm^3
• Polarizability: 29.768324 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.393

Product Information

• Purity: 95%