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Home > Nitro Compounds > 138811-01-5
138811-01-5 | 3-Hexen-2-ol, 5-methyl-6-nitro-6-(phenylsulfonyl)-
CAS No: 138811-01-5 Catalog No: AG0019ME MDL No:
Product Description
Catalog Number:
AG0019ME
Chemical Name:
3-Hexen-2-ol, 5-methyl-6-nitro-6-(phenylsulfonyl)-
CAS Number:
138811-01-5
Molecular Formula:
C13H17NO5S
Molecular Weight:
299.3428
IUPAC Name:
6-(benzenesulfonyl)-5-methyl-6-nitrohex-3-en-2-ol
InChI:
InChI=1S/C13H17NO5S/c1-10(8-9-11(2)15)13(14(16)17)20(18,19)12-6-4-3-5-7-12/h3-11,13,15H,1-2H3
InChI Key:
BOVOVROGWBXEJI-UHFFFAOYSA-N
SMILES:
CC(C=CC(C(S(=O)(=O)c1ccccc1)[N+](=O)[O-])C)O
Properties
Complexity:
442
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.083g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
299.341g/mol
Monoisotopic Mass:
299.083g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
1
XLogP3:
1.9
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