1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide

C34H68F6NO4PS2 — CID 171726592

IUPAC1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide
SMILESCCCCCCCCP(CC(CC)CCCC)(CC(CC)CCCC)(CC(CC)CCCC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C34H68F6NO4PS2/c1-8-15-19-20-21-22-26-46(27-30(12-5)23-16-9-2,28-31(13-6)24-17-10-3,29-32(14-7)25-18-11-4)41(47(42,43)33(35,36)37)48(44,45)34(38,39)40/h30-32H,8-29H2,1-7H3
InChIKeySKJIJTPFSKUYKF-UHFFFAOYSA-N
MW764.02 g/mol
LogP12.47
Rot. Bonds28

About 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide

1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide (PubChem CID 171726592) has the molecular formula C34H68F6NO4PS2 and a molecular weight of 764.02 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide
PubChem CID171726592
Molecular FormulaC34H68F6NO4PS2
Molecular Weight764.02 g/mol
Exact Mass763.42
IUPAC Name1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide
SMILESCCCCCCCCP(CC(CC)CCCC)(CC(CC)CCCC)(CC(CC)CCCC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C34H68F6NO4PS2/c1-8-15-19-20-21-22-26-46(27-30(12-5)23-16-9-2,28-31(13-6)24-17-10-3,29-32(14-7)25-18-11-4)41(47(42,43)33(35,36)37)48(44,45)34(38,39)40/h30-32H,8-29H2,1-7H3
InChIKeySKJIJTPFSKUYKF-UHFFFAOYSA-N
XLogP12.47
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.02
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide (CID 171726592) is 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide is CCCCCCCCP(CC(CC)CCCC)(CC(CC)CCCC)(CC(CC)CCCC)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide?
The InChIKey is SKJIJTPFSKUYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68F6NO4PS2/c1-8-15-19-20-21-22-26-46(27-30(12-5)23-16-9-2,28-31(13-6)24-17-10-3,29-32(14-7)25-18-11-4)41(47(42,43)33(35,36)37)48(44,45)34(38,39)40/h30-32H,8-29H2,1-7H3.
What are the key properties of 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide?
1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide has a molecular weight of 764.02 g/mol, XLogP of 12.47, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide is sourced from PubChem (CID 171726592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).