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90853-89-7 | 1,4,2-Oxathiazine, 3-(4-butoxyphenyl)-5,6-dihydro-, 4-oxide
CAS No: 90853-89-7 Catalog No: AG006H8P MDL No:
Product Description
Catalog Number:
AG006H8P
Chemical Name:
1,4,2-Oxathiazine, 3-(4-butoxyphenyl)-5,6-dihydro-, 4-oxide
CAS Number:
90853-89-7
Molecular Formula:
C13H17NO3S
Molecular Weight:
267.3440
IUPAC Name:
3-(4-butoxyphenyl)-5,6-dihydro-1,4,2-oxathiazine 4-oxide
InChI:
InChI=1S/C13H17NO3S/c1-2-3-8-16-12-6-4-11(5-7-12)13-14-17-9-10-18(13)15/h4-7H,2-3,8-10H2,1H3
InChI Key:
BZIUVCTYQSFVKK-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc(cc1)C1=NOCCS1=O
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.093g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
267.343g/mol
Monoisotopic Mass:
267.093g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
67.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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