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Home > Nitro Compounds > 191604-70-3
191604-70-3 | Benzoic acid, 2-(methylthio)-5-nitro-, methyl ester
CAS No: 191604-70-3 Catalog No: AG002FD0 MDL No:MFCD00052234
Product Description
Catalog Number:
AG002FD0
Chemical Name:
Benzoic acid, 2-(methylthio)-5-nitro-, methyl ester
CAS Number:
191604-70-3
Molecular Formula:
C9H9NO4S
Molecular Weight:
227.2371
MDL Number:
MFCD00052234
IUPAC Name:
methyl 2-methylsulfanyl-5-nitrobenzoate
InChI:
InChI=1S/C9H9NO4S/c1-14-9(11)7-5-6(10(12)13)3-4-8(7)15-2/h3-5H,1-2H3
InChI Key:
BULMXSINASASPJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(ccc1SC)[N+](=O)[O-]
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.025g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.234g/mol
Monoisotopic Mass:
227.025g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
97.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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