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Home > Nitro Compounds > 860785-48-4
860785-48-4 | 1,3-dimethyl 2-[2-nitro-4-(piperidine-1-sulfonyl)phenyl]propanedioate
CAS No: 860785-48-4 Catalog No: AG00INSY MDL No:MFCD04124523
Product Description
Catalog Number:
AG00INSY
Chemical Name:
1,3-dimethyl 2-[2-nitro-4-(piperidine-1-sulfonyl)phenyl]propanedioate
CAS Number:
860785-48-4
Molecular Formula:
C16H20N2O8S
Molecular Weight:
400.4036
MDL Number:
MFCD04124523
IUPAC Name:
dimethyl 2-(2-nitro-4-piperidin-1-ylsulfonylphenyl)propanedioate
InChI:
InChI=1S/C16H20N2O8S/c1-25-15(19)14(16(20)26-2)12-7-6-11(10-13(12)18(21)22)27(23,24)17-8-4-3-5-9-17/h6-7,10,14H,3-5,8-9H2,1-2H3
InChI Key:
OIBQIPRBFBRZOD-UHFFFAOYSA-N
SMILES:
COC(=O)C(c1ccc(cc1[N+](=O)[O-])S(=O)(=O)N1CCCCC1)C(=O)OC
Properties
Complexity:
647
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.094g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
400.402g/mol
Monoisotopic Mass:
400.094g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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