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Home > Nitro Compounds > 71841-81-1
71841-81-1 | Benzenesulfonic acid, 4-nitro-, octyl ester
CAS No: 71841-81-1 Catalog No: AG005FFV MDL No:
Product Description
Catalog Number:
AG005FFV
Chemical Name:
Benzenesulfonic acid, 4-nitro-, octyl ester
CAS Number:
71841-81-1
Molecular Formula:
C14H21NO5S
Molecular Weight:
315.3852
IUPAC Name:
octyl 4-nitrobenzenesulfonate
InChI:
InChI=1S/C14H21NO5S/c1-2-3-4-5-6-7-12-20-21(18,19)14-10-8-13(9-11-14)15(16)17/h8-11H,2-7,12H2,1H3
InChI Key:
VYBRQQUWSYPLSC-UHFFFAOYSA-N
SMILES:
CCCCCCCCOS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
391
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.114g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.384g/mol
Monoisotopic Mass:
315.114g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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