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Home > Nitro Compounds > 62291-95-6
62291-95-6 | 4-Methylbenzenesulfonic acid 2-methyl-2-nitropropyl ester
CAS No: 62291-95-6 Catalog No: AG00F5DJ MDL No:MFCD00159221
Product Description
Catalog Number:
AG00F5DJ
Chemical Name:
4-Methylbenzenesulfonic acid 2-methyl-2-nitropropyl ester
CAS Number:
62291-95-6
Molecular Formula:
C11H15NO5S
Molecular Weight:
273.3055
MDL Number:
MFCD00159221
IUPAC Name:
(2-methyl-2-nitropropyl) 4-methylbenzenesulfonate
InChI:
InChI=1S/C11H15NO5S/c1-9-4-6-10(7-5-9)18(15,16)17-8-11(2,3)12(13)14/h4-7H,8H2,1-3H3
InChI Key:
JPBYZIPRNBTADS-UHFFFAOYSA-N
SMILES:
CC([N+](=O)[O-])(COS(=O)(=O)c1ccc(cc1)C)C
Properties
Complexity:
385
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.067g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.303g/mol
Monoisotopic Mass:
273.067g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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