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Home > Nitro Compounds > 33358-30-4
33358-30-4 | Benzoic acid, 3-nitro-4-(phenylthio)-, methyl ester
CAS No: 33358-30-4 Catalog No: AG00I6K7 MDL No:MFCD01568961
Product Description
Catalog Number:
AG00I6K7
Chemical Name:
Benzoic acid, 3-nitro-4-(phenylthio)-, methyl ester
CAS Number:
33358-30-4
Molecular Formula:
C14H11NO4S
Molecular Weight:
289.3064
MDL Number:
MFCD01568961
IUPAC Name:
methyl 3-nitro-4-phenylsulfanylbenzoate
InChI:
InChI=1S/C14H11NO4S/c1-19-14(16)10-7-8-13(12(9-10)15(17)18)20-11-5-3-2-4-6-11/h2-9H,1H3
InChI Key:
STFIAUKBFFALNK-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)[N+](=O)[O-])Sc1ccccc1
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.041g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
289.305g/mol
Monoisotopic Mass:
289.041g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
97.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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