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Home > Nitro Compounds > 64461-78-5
64461-78-5 | Benzoic acid, 5-[(hydroxyphenylphosphinyl)trithio]-2-nitro-
CAS No: 64461-78-5 Catalog No: AG00H75V MDL No:
Product Description
Catalog Number:
AG00H75V
Chemical Name:
Benzoic acid, 5-[(hydroxyphenylphosphinyl)trithio]-2-nitro-
CAS Number:
64461-78-5
Molecular Formula:
C13H10NO6PS3
Molecular Weight:
403.3904
IUPAC Name:
5-[[hydroxy(phenyl)phosphoryl]trisulfanyl]-2-nitrobenzoic acid
InChI:
InChI=1S/C13H10NO6PS3/c15-13(16)11-8-10(6-7-12(11)14(17)18)22-24-23-21(19,20)9-4-2-1-3-5-9/h1-8H,(H,15,16)(H,19,20)
InChI Key:
IPKVFJCAUQCWGV-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(SSSP(=O)(c2ccccc2)O)ccc1[N+](=O)[O-]
Properties
Complexity:
510
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.941g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
403.378g/mol
Monoisotopic Mass:
402.941g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
196A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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