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Home > Nitro Compounds > 6948-72-7
6948-72-7 | Benzeneethanol,4-nitro-, 1-(4-methylbenzenesulfonate)
CAS No: 6948-72-7 Catalog No: AG005L6U MDL No:
Product Description
Catalog Number:
AG005L6U
Chemical Name:
Benzeneethanol,4-nitro-, 1-(4-methylbenzenesulfonate)
CAS Number:
6948-72-7
Molecular Formula:
C15H15NO5S
Molecular Weight:
321.3483
IUPAC Name:
2-(4-nitrophenyl)ethyl 4-methylbenzenesulfonate
InChI:
InChI=1S/C15H15NO5S/c1-12-2-8-15(9-3-12)22(19,20)21-11-10-13-4-6-14(7-5-13)16(17)18/h2-9H,10-11H2,1H3
InChI Key:
BOMBDNFTAICOPN-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)OCCc1ccc(cc1)[N+](=O)[O-]
NSC Number:
55907
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.067g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.347g/mol
Monoisotopic Mass:
321.067g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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