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Home > Nitro Compounds > 338421-01-5
338421-01-5 | 1-[(benzenesulfonyl)(nitro)methyl]-1,2,3,4-tetrahydroisoquinoline
CAS No: 338421-01-5 Catalog No: AG00ITTF MDL No:MFCD00215026
Product Description
Catalog Number:
AG00ITTF
Chemical Name:
1-[(benzenesulfonyl)(nitro)methyl]-1,2,3,4-tetrahydroisoquinoline
CAS Number:
338421-01-5
Molecular Formula:
C16H16N2O4S
Molecular Weight:
332.3742
MDL Number:
MFCD00215026
IUPAC Name:
1-[benzenesulfonyl(nitro)methyl]-1,2,3,4-tetrahydroisoquinoline
InChI:
InChI=1S/C16H16N2O4S/c19-18(20)16(23(21,22)13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-9,15-17H,10-11H2
InChI Key:
DKQXXLNKHXUAAR-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)C(S(=O)(=O)c1ccccc1)C1NCCc2c1cccc2
Properties
Complexity:
519
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.083g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
332.374g/mol
Monoisotopic Mass:
332.083g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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