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Home > Nitro Compounds > 13421-12-0
13421-12-0 | 3-nitro-2-(phenylsulfanyl)benzoic acid
CAS No: 13421-12-0 Catalog No: AG00JWCJ MDL No:MFCD11226409
Product Description
Catalog Number:
AG00JWCJ
Chemical Name:
3-nitro-2-(phenylsulfanyl)benzoic acid
CAS Number:
13421-12-0
Molecular Formula:
C13H9NO4S
Molecular Weight:
275.2799
MDL Number:
MFCD11226409
IUPAC Name:
3-nitro-2-phenylsulfanylbenzoic acid
InChI:
InChI=1S/C13H9NO4S/c15-13(16)10-7-4-8-11(14(17)18)12(10)19-9-5-2-1-3-6-9/h1-8H,(H,15,16)
InChI Key:
VRZOXXQWWINDLO-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1Sc1ccccc1)[N+](=O)[O-]
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:
3.3
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