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Home > Nitro Compounds > 132067-77-7
132067-77-7 | Benzoic acid, 2-[(3-nitro-2-oxo-2H-1-benzopyran-4-yl)thio]-
CAS No: 132067-77-7 Catalog No: AG00105E MDL No:
Product Description
Catalog Number:
AG00105E
Chemical Name:
Benzoic acid, 2-[(3-nitro-2-oxo-2H-1-benzopyran-4-yl)thio]-
CAS Number:
132067-77-7
Molecular Formula:
C16H9NO6S
Molecular Weight:
343.3108
IUPAC Name:
2-(3-nitro-2-oxochromen-4-yl)sulfanylbenzoic acid
InChI:
InChI=1S/C16H9NO6S/c18-15(19)10-6-2-4-8-12(10)24-14-9-5-1-3-7-11(9)23-16(20)13(14)17(21)22/h1-8H,(H,18,19)
InChI Key:
REXCNWVTLBIVNA-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1Sc1c2ccccc2oc(=O)c1[N+](=O)[O-]
Properties
Complexity:
584
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.015g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
343.309g/mol
Monoisotopic Mass:
343.015g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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