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Home > Nitro Compounds > 750607-80-8
750607-80-8 | 4-[(2-methylpropyl)sulfanyl]-3-nitrobenzoic acid
CAS No: 750607-80-8 Catalog No: AG019JLJ MDL No:MFCD06335192
Product Description
Catalog Number:
AG019JLJ
Chemical Name:
4-[(2-methylpropyl)sulfanyl]-3-nitrobenzoic acid
CAS Number:
750607-80-8
Molecular Formula:
C11H13NO4S
Molecular Weight:
255.2902
MDL Number:
MFCD06335192
IUPAC Name:
4-(2-methylpropylsulfanyl)-3-nitrobenzoic acid
InChI:
InChI=1S/C11H13NO4S/c1-7(2)6-17-10-4-3-8(11(13)14)5-9(10)12(15)16/h3-5,7H,6H2,1-2H3,(H,13,14)
InChI Key:
VZGWOMYIXCYGIJ-UHFFFAOYSA-N
SMILES:
CC(CSc1ccc(cc1[N+](=O)[O-])C(=O)O)C
Properties
Complexity:
290
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:
1
Isotope Atom Count:
0
Molecular Weight:
255.288g/mol
Monoisotopic Mass:
255.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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