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1247885-24-0 | 4H-Azepin-4-one, 3-broMohexahydro-5-Methyl-1-[(4-Methylphenyl)sulfonyl]-
CAS No: 1247885-24-0 Catalog No: AG000MQT MDL No:
Product Description
Catalog Number:
AG000MQT
Chemical Name:
4H-Azepin-4-one, 3-broMohexahydro-5-Methyl-1-[(4-Methylphenyl)sulfonyl]-
CAS Number:
1247885-24-0
Molecular Formula:
C14H18BrNO3S
Molecular Weight:
360.2666
IUPAC Name:
3-bromo-5-methyl-1-(4-methylphenyl)sulfonylazepan-4-one
InChI:
InChI=1S/C14H18BrNO3S/c1-10-3-5-12(6-4-10)20(18,19)16-8-7-11(2)14(17)13(15)9-16/h3-6,11,13H,7-9H2,1-2H3
InChI Key:
QPCYWHTZCWLLKY-UHFFFAOYSA-N
SMILES:
O=C1C(C)CCN(CC1Br)S(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359.019g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
360.266g/mol
Monoisotopic Mass:
359.019g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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