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88701-96-6 | 1,2,3-Benzoxathiazine, 4-(3-phenyloxiranyl)-, 2,2-dioxide
CAS No: 88701-96-6 Catalog No: AG0089DV MDL No:
Product Description
Catalog Number:
AG0089DV
Chemical Name:
1,2,3-Benzoxathiazine, 4-(3-phenyloxiranyl)-, 2,2-dioxide
CAS Number:
88701-96-6
Molecular Formula:
C15H11NO4S
Molecular Weight:
301.3171
IUPAC Name:
4-(3-phenyloxiran-2-yl)-1,2λ6,3-benzoxathiazine 2,2-dioxide
InChI:
InChI=1S/C15H11NO4S/c17-21(18)16-13(11-8-4-5-9-12(11)20-21)15-14(19-15)10-6-2-1-3-7-10/h1-9,14-15H
InChI Key:
AXZONQHCWMOBBU-UHFFFAOYSA-N
SMILES:
O=S1(=O)Oc2ccccc2C(=N1)C1OC1c1ccccc1
Properties
Complexity:
532
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.041g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.316g/mol
Monoisotopic Mass:
301.041g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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