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692-93-3 | 20-oxopregn-5-en-3-yl 4-methylbenzenesulfonate
CAS No: 692-93-3 Catalog No: AG006GGW MDL No:
Product Description
Catalog Number:
AG006GGW
Chemical Name:
20-oxopregn-5-en-3-yl 4-methylbenzenesulfonate
CAS Number:
692-93-3
Molecular Formula:
C28H38O4S
Molecular Weight:
470.6639
IUPAC Name:
2-sulfanyl-N-[2-[(2-sulfanylacetyl)amino]ethyl]acetamide
InChI:
InChI=1S/C6H12N2O2S2/c9-5(3-11)7-1-2-8-6(10)4-12/h11-12H,1-4H2,(H,7,9)(H,8,10)
InChI Key:
SQPIKOWZWIINCK-UHFFFAOYSA-N
SMILES:
CC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)OS(=O)(=O)c1ccc(cc1)C
NSC Number:
638702
Properties
Complexity:
146
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.034g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
208.294g/mol
Monoisotopic Mass:
208.034g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
60.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
Literature
| Title | Journal |
|---|---|
| Spectroscopic and computational studies of Ni3+ complexes with mixed S/N ligation: implications for the active site of nickel superoxide dismutase. | Inorganic chemistry 20071015 |
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