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88701-99-9 | 1,2,3-Benzoxathiazine, 4-(1,2-dibromo-2-phenylethyl)-, 2,2-dioxide
CAS No: 88701-99-9 Catalog No: AG0047F6 MDL No:
Product Description
Catalog Number:
AG0047F6
Chemical Name:
1,2,3-Benzoxathiazine, 4-(1,2-dibromo-2-phenylethyl)-, 2,2-dioxide
CAS Number:
88701-99-9
Molecular Formula:
C15H11Br2NO3S
Molecular Weight:
445.1257
IUPAC Name:
4-(1,2-dibromo-2-phenylethyl)-1,2λ6,3-benzoxathiazine 2,2-dioxide
InChI:
InChI=1S/C15H11Br2NO3S/c16-13(10-6-2-1-3-7-10)14(17)15-11-8-4-5-9-12(11)21-22(19,20)18-15/h1-9,13-14H
InChI Key:
PSADZLLQRNJBHY-UHFFFAOYSA-N
SMILES:
BrC(C(C1=NS(=O)(=O)Oc2c1cccc2)Br)c1ccccc1
Properties
Complexity:
525
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
444.881g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
445.125g/mol
Monoisotopic Mass:
442.883g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
64.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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