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Home > Nitro Compounds > 188614-00-8
188614-00-8 | Benzoic acid, 4-[(2-ethoxy-2-oxoethyl)thio]-3-nitro-, methyl ester
CAS No: 188614-00-8 Catalog No: AG00I2R4 MDL No:MFCD03830323
Product Description
Catalog Number:
AG00I2R4
Chemical Name:
Benzoic acid, 4-[(2-ethoxy-2-oxoethyl)thio]-3-nitro-, methyl ester
CAS Number:
188614-00-8
Molecular Formula:
C12H13NO6S
Molecular Weight:
299.2997
MDL Number:
MFCD03830323
IUPAC Name:
methyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
InChI:
InChI=1S/C12H13NO6S/c1-3-19-11(14)7-20-10-5-4-8(12(15)18-2)6-9(10)13(16)17/h4-6H,3,7H2,1-2H3
InChI Key:
IVGHCWSWZXVJHM-UHFFFAOYSA-N
SMILES:
CCOC(=O)CSc1ccc(cc1[N+](=O)[O-])C(=O)OC
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.046g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
299.297g/mol
Monoisotopic Mass:
299.046g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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