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Basic Information
CAS No.: 15218-07-2
Name: 2,3,4,5-Tetrahydro-3-[(4-methylphenyl)sulfonyl]-1H-3-benzazepin-1-one
Molecular Structure:
Molecular Structure of 15218-07-2 (2,3,4,5-Tetrahydro-3-[(4-methylphenyl)sulfonyl]-1H-3-benzazepin-1-one)
Formula: C17H17NO3S
Molecular Weight: 315.39
Synonyms: 1H-3-Benzazepin-1-one,2,3,4,5-tetrahydro-3-(p-tolylsulfonyl)- (6CI,8CI);NSC 114931;
Density: 1.287 g/cm3
Melting Point: 152-154 °C(Solv: methanol (67-56-1))
Boiling Point: 498.624 °C at 760 mmHg
Flash Point: 255.359 °C
PSA: 62.83000
LogP: 3.44340
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Specification

The 1H-3-Benzazepin-1-one,2,3,4,5-tetrahydro-3-[(4-methylphenyl)sulfonyl]-, with the CAS registry number 15218-07-2, is also known as 3-[(4-Methylphenyl)sulfonyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-1-one. This chemical's molecular formula is C17H17NO3S and molecular weight is 315.39. What's more, its IUPAC name is called 3-(4-Methylphenyl)sulfonyl-2,4-dihydro-1H-3-benzazepin-5-one.

Physical properties about 1H-3-Benzazepin-1-one,2,3,4,5-tetrahydro-3-[(4-methylphenyl)sulfonyl]- are: (1)ACD/LogP: 2.588 ; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 54.56; (6)ACD/BCF (pH 7.4): 54.56; (7)ACD/KOC (pH 5.5): 609.36; (8)ACD/KOC (pH 7.4): 609.36; (9)#H bond acceptors: 4 ; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 62.83 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 85.377 cm3; (15)Molar Volume: 245.098 cm3; (16)Polarizability: 33.846×10-24cm3; (17)Surface Tension: 51.284 dyne/cm; (18)Density: 1.287 g/cm3; (19)Flash Point: 255.359 °C; (20)Enthalpy of Vaporization: 76.684 kJ/mol; (21)Boiling Point: 498.624 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1ccc(cc1)C)N3CC(=O)c2c(cccc2)CC3
(2) InChI: InChI=1S/C17H17NO3S/c1-13-6-8-15(9-7-13)22(20,21)18-11-10-14-4-2-3-5-16(14)17(19)12-18/h2-9H,10-12H2,1H3
(3) InChIKey: LHSCRVKJECEXST-UHFFFAOYSA-N