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133042-00-9 | Benzenesulfonic acid, 4-(1,1-dimethylethyl)-, 6-(1-aziridinyl)-5,8-dihydro-5,8-dioxo-1-naphthalenyl ester
CAS No: 133042-00-9 Catalog No: AG0011KO MDL No:
Product Description
Catalog Number:
AG0011KO
Chemical Name:
Benzenesulfonic acid, 4-(1,1-dimethylethyl)-, 6-(1-aziridinyl)-5,8-dihydro-5,8-dioxo-1-naphthalenyl ester
CAS Number:
133042-00-9
Molecular Formula:
C22H21NO5S
Molecular Weight:
411.4708
IUPAC Name:
[6-(aziridin-1-yl)-5,8-dioxonaphthalen-1-yl] 4-tert-butylbenzenesulfonate
InChI:
InChI=1S/C22H21NO5S/c1-22(2,3)14-7-9-15(10-8-14)29(26,27)28-19-6-4-5-16-20(19)18(24)13-17(21(16)25)23-11-12-23/h4-10,13H,11-12H2,1-3H3
InChI Key:
UFXITINRXJOWMR-UHFFFAOYSA-N
SMILES:
O=C1C=C(N2CC2)C(=O)c2c1c(ccc2)OS(=O)(=O)c1ccc(cc1)C(C)(C)C
Properties
Complexity:
807
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
411.114g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
411.472g/mol
Monoisotopic Mass:
411.114g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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