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71601-85-9 | Benzene, 2-chloro-1,3,5-tris[(trifluoromethyl)sulfonyl]-
CAS No: 71601-85-9 Catalog No: AG005GCQ MDL No:MFCD02690361
Product Description
Catalog Number:
AG005GCQ
Chemical Name:
Benzene, 2-chloro-1,3,5-tris[(trifluoromethyl)sulfonyl]-
CAS Number:
71601-85-9
Molecular Formula:
C9H2ClF9O6S3
Molecular Weight:
508.7422
MDL Number:
MFCD02690361
IUPAC Name:
2-chloro-1,3,5-tris(trifluoromethylsulfonyl)benzene
InChI:
InChI=1S/C9H2ClF9O6S3/c10-6-4(27(22,23)8(14,15)16)1-3(26(20,21)7(11,12)13)2-5(6)28(24,25)9(17,18)19/h1-2H
InChI Key:
ZNDYDXMCYMQYNE-UHFFFAOYSA-N
SMILES:
Clc1c(cc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
Properties
Complexity:
845
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
507.856g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
508.725g/mol
Monoisotopic Mass:
507.856g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
128A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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