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Home > Nitro Compounds > 331460-98-1
331460-98-1 | 4-(1,3-dithiolan-2-yl)-2-methoxy-6-nitrophenyl methanesulfonate
CAS No: 331460-98-1 Catalog No: AG00ISUG MDL No:MFCD00169579
Product Description
Catalog Number:
AG00ISUG
Chemical Name:
4-(1,3-dithiolan-2-yl)-2-methoxy-6-nitrophenyl methanesulfonate
CAS Number:
331460-98-1
Molecular Formula:
C11H13NO6S3
Molecular Weight:
351.4190
MDL Number:
MFCD00169579
IUPAC Name:
[4-(1,3-dithiolan-2-yl)-2-methoxy-6-nitrophenyl] methanesulfonate
InChI:
InChI=1S/C11H13NO6S3/c1-17-9-6-7(11-19-3-4-20-11)5-8(12(13)14)10(9)18-21(2,15)16/h5-6,11H,3-4H2,1-2H3
InChI Key:
FERFUTRDNGHYSQ-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1OS(=O)(=O)C)[N+](=O)[O-])C1SCCS1
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.991g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
351.406g/mol
Monoisotopic Mass:
350.991g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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