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Home > Nitro Compounds > 747410-98-6
747410-98-6 | 4-[(3-methylbutyl)sulfanyl]-3-nitrobenzoic acid
CAS No: 747410-98-6 Catalog No: AG01DWN8 MDL No:MFCD05270836
Product Description
Catalog Number:
AG01DWN8
Chemical Name:
4-[(3-methylbutyl)sulfanyl]-3-nitrobenzoic acid
CAS Number:
747410-98-6
Molecular Formula:
C12H15NO4S
Molecular Weight:
269.3168
MDL Number:
MFCD05270836
IUPAC Name:
4-(3-methylbutylsulfanyl)-3-nitrobenzoic acid
InChI:
InChI=1S/C12H15NO4S/c1-8(2)5-6-18-11-4-3-9(12(14)15)7-10(11)13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
InChI Key:
LLEZGWLHZIUHMY-UHFFFAOYSA-N
SMILES:
CC(CCSc1ccc(cc1[N+](=O)[O-])C(=O)O)C
Properties
Complexity:
303
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.072g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
269.315g/mol
Monoisotopic Mass:
269.072g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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