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1,4-Ditosylpiperazine

CAT: 0127-OR1038403-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1038403-01Size:1 g
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CAS Number
17046-84-3
MDL Number
MFCD00047400
Purity
95%
Smiles
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C)C=C3

Chemical Information

1,4-Ditosylpiperazine
CAS Number17046-84-3
PubChem CID235632
IUPAC Name1,4-bis-(4-methylphenyl)sulfonylpiperazine
Molecular FormulaC18H22N2O4S2
Molecular Weight394.5
XLogP2.4
Topological Polar Surface Area91.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity597
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C18H22N2O4S2/c1-15-3-7-17(8-4-15)25(21,22)19-11-13-20(14-12-19)26(23,24)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
InChIKey
LMIXCJFVEQOWSQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Ditosylpiperazine
CAS: 17046-84-3
CID: 235632
Formula: C18H22N2O4S2
MW: 394.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.5
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass394.10209953
Monoisotopic Mass394.10209953
Topological Polar Surface Area91.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity597
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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