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20646-76-8 | 3H-1,2,5-Benzoxathiazepine, 4,5-dihydro-3-methyl-4-(4-methylphenyl)-, 2,2-dioxide
CAS No: 20646-76-8 Catalog No: AG002IIC MDL No:
Product Description
Catalog Number:
AG002IIC
Chemical Name:
3H-1,2,5-Benzoxathiazepine, 4,5-dihydro-3-methyl-4-(4-methylphenyl)-, 2,2-dioxide
CAS Number:
20646-76-8
Molecular Formula:
C16H17NO3S
Molecular Weight:
303.3761
IUPAC Name:
3-methyl-4-(4-methylphenyl)-4,5-dihydro-3H-1,2λ6,5-benzoxathiazepine 2,2-dioxide
InChI:
InChI=1S/C16H17NO3S/c1-11-7-9-13(10-8-11)16-12(2)21(18,19)20-15-6-4-3-5-14(15)17-16/h3-10,12,16-17H,1-2H3
InChI Key:
NKKRALPFNQIVSP-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)C1Nc2ccccc2OS(=O)(=O)C1C
NSC Number:
139695
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.093g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
303.376g/mol
Monoisotopic Mass:
303.093g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
63.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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