tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C20H34F6NO4PS2 — CID 158312526

IUPACtricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H33P.C2HF6NO4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h16-18H,1-15H2;9H
InChIKeyGNVUTUBPUWAQRY-UHFFFAOYSA-N
MW561.59 g/mol
LogP6.74
Rot. Bonds5

About tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 158312526) has the molecular formula C20H34F6NO4PS2 and a molecular weight of 561.59 g/mol. Its IUPAC name is tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Nametricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID158312526
Molecular FormulaC20H34F6NO4PS2
Molecular Weight561.59 g/mol
Exact Mass561.16
IUPAC Nametricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H33P.C2HF6NO4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h16-18H,1-15H2;9H
InChIKeyGNVUTUBPUWAQRY-UHFFFAOYSA-N
XLogP6.74
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 158312526) is tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is GNVUTUBPUWAQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33P.C2HF6NO4S2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h16-18H,1-15H2;9H.
What are the key properties of tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 561.59 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclohexylphosphane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 158312526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).