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1418113-78-6 | N-{[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.0^{2,6}]dec-8-en-1-yl]methyl}-4-methylbenzene-1-sulfonamide
CAS No: 1418113-78-6 Catalog No: AG00IXNL MDL No:MFCD20481949
Product Description
Catalog Number:
AG00IXNL
Chemical Name:
N-{[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.0^{2,6}]dec-8-en-1-yl]methyl}-4-methylbenzene-1-sulfonamide
CAS Number:
1418113-78-6
Molecular Formula:
C16H15NO6S
Molecular Weight:
349.3584
MDL Number:
MFCD20481949
IUPAC Name:
N-[[(1R,2S,6S,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]-4-methylbenzenesulfonamide
InChI:
InChI=1S/C16H15NO6S/c1-9-2-4-10(5-3-9)24(20,21)17-8-16-7-6-11(23-16)12-13(16)15(19)22-14(12)18/h2-7,11-13,17H,8H2,1H3/t11-,12+,13+,16-/m0/s1
InChI Key:
HMJMLQYLJOZVAQ-VLXAULBPSA-N
SMILES:
O=C1OC(=O)[C@@H]2[C@H]1[C@]1(C=C[C@@H]2O1)CNS(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
703
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
349.062g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
349.357g/mol
Monoisotopic Mass:
349.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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