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Home > Nitro Compounds > 138509-65-6
138509-65-6 | Benzoic acid, 4-(methylthio)-2-nitro-, propyl ester
CAS No: 138509-65-6 Catalog No: AG0019BU MDL No:
Product Description
Catalog Number:
AG0019BU
Chemical Name:
Benzoic acid, 4-(methylthio)-2-nitro-, propyl ester
CAS Number:
138509-65-6
Molecular Formula:
C11H13NO4S
Molecular Weight:
255.2902
IUPAC Name:
propyl 4-methylsulfanyl-2-nitrobenzoate
InChI:
InChI=1S/C11H13NO4S/c1-3-6-16-11(13)9-5-4-8(17-2)7-10(9)12(14)15/h4-5,7H,3,6H2,1-2H3
InChI Key:
MWDWFSLXEMGNMR-UHFFFAOYSA-N
SMILES:
CCCOC(=O)c1ccc(cc1[N+](=O)[O-])SC
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.057g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
255.288g/mol
Monoisotopic Mass:
255.057g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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