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6958-81-2 | Benzoic acid,2-(benzoyloxy)-4-(tetrahydro-2-oxido-6H-1,3,2,6-dioxathiazocin-6-yl)-, methylester
CAS No: 6958-81-2 Catalog No: AG005K3Y MDL No:
Product Description
Catalog Number:
AG005K3Y
Chemical Name:
Benzoic acid,2-(benzoyloxy)-4-(tetrahydro-2-oxido-6H-1,3,2,6-dioxathiazocin-6-yl)-, methylester
CAS Number:
6958-81-2
Molecular Formula:
C19H19NO7S
Molecular Weight:
405.4217
IUPAC Name:
methyl 2-benzoyloxy-4-(2-oxo-1,3,2,6-dioxathiazocan-6-yl)benzoate
InChI:
InChI=1S/C19H19NO7S/c1-24-19(22)16-8-7-15(20-9-11-25-28(23)26-12-10-20)13-17(16)27-18(21)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3
InChI Key:
UOJWNFJBKORPMA-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1OC(=O)c1ccccc1)N1CCOS(=O)OCC1
NSC Number:
64896
Properties
Complexity:
555
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
405.088g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
405.421g/mol
Monoisotopic Mass:
405.088g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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