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Home > Nitro Compounds > 131814-90-9
131814-90-9 | 2H-1-Benzopyran-2-one, 4-mercapto-3-nitro-
CAS No: 131814-90-9 Catalog No: AG000ZS8 MDL No:
Product Description
Catalog Number:
AG000ZS8
Chemical Name:
2H-1-Benzopyran-2-one, 4-mercapto-3-nitro-
CAS Number:
131814-90-9
Molecular Formula:
C9H5NO4S
Molecular Weight:
223.2053
IUPAC Name:
3-nitro-4-sulfanylchromen-2-one
InChI:
InChI=1S/C9H5NO4S/c11-9-7(10(12)13)8(15)5-3-1-2-4-6(5)14-9/h1-4,15H
InChI Key:
HJZBJNZRBPEFNJ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(=O)oc2c(c1S)cccc2
Properties
Complexity:
347
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.994g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
223.202g/mol
Monoisotopic Mass:
222.994g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
73.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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