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Home > Nitro Compounds > 6345-67-1
6345-67-1 | 5-nitro-2-phenylsulfanyl-benzoic acid
CAS No: 6345-67-1 Catalog No: AG00F3SE MDL No:MFCD02316034
Product Description
Catalog Number:
AG00F3SE
Chemical Name:
5-nitro-2-phenylsulfanyl-benzoic acid
CAS Number:
6345-67-1
Molecular Formula:
C13H9NO4S
Molecular Weight:
275.2799
MDL Number:
MFCD02316034
IUPAC Name:
5-nitro-2-phenylsulfanylbenzoic acid
InChI:
InChI=1S/C13H9NO4S/c15-13(16)11-8-9(14(17)18)6-7-12(11)19-10-4-2-1-3-5-10/h1-8H,(H,15,16)
InChI Key:
MBGUREXFPRWNKS-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(ccc1Sc1ccccc1)[N+](=O)[O-]
NSC Number:
43574
Properties
Complexity:
338
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
275.025g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
275.278g/mol
Monoisotopic Mass:
275.025g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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