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887591-20-0 | 1-Piperidinecarboxylicacid, 4-[(2-bromophenyl)sulfonyl]-, 1,1-dimethylethyl ester
CAS No: 887591-20-0 Catalog No: AG004BJD MDL No:
Product Description
Catalog Number:
AG004BJD
Chemical Name:
1-Piperidinecarboxylicacid, 4-[(2-bromophenyl)sulfonyl]-, 1,1-dimethylethyl ester
CAS Number:
887591-20-0
Molecular Formula:
C16H22BrNO4S
Molecular Weight:
404.3192
IUPAC Name:
tert-butyl 4-(2-bromophenyl)sulfonylpiperidine-1-carboxylate
InChI:
InChI=1S/C16H22BrNO4S/c1-16(2,3)22-15(19)18-10-8-12(9-11-18)23(20,21)14-7-5-4-6-13(14)17/h4-7,12H,8-11H2,1-3H3
InChI Key:
NXOHNJPMNHGWEM-UHFFFAOYSA-N
SMILES:
O=C(N1CCC(CC1)S(=O)(=O)c1ccccc1Br)OC(C)(C)C
Properties
Complexity:
515
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.045g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
404.319g/mol
Monoisotopic Mass:
403.045g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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