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Home > Nitro Compounds > 89354-62-1
89354-62-1 | Benzenesulfonic acid, 4-(1-methylethyl)-3-nitro-
CAS No: 89354-62-1 Catalog No: AG003XYG MDL No:
Product Description
Catalog Number:
AG003XYG
Chemical Name:
Benzenesulfonic acid, 4-(1-methylethyl)-3-nitro-
CAS Number:
89354-62-1
Molecular Formula:
C9H11NO5S
Molecular Weight:
245.2523
IUPAC Name:
3-nitro-4-propan-2-ylbenzenesulfonic acid
InChI:
InChI=1S/C9H11NO5S/c1-6(2)8-4-3-7(16(13,14)15)5-9(8)10(11)12/h3-6H,1-2H3,(H,13,14,15)
InChI Key:
XBZMEVWJYGCVGL-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1C(C)C)S(=O)(=O)O
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.036g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
245.249g/mol
Monoisotopic Mass:
245.036g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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