2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid

C16H30F6NO6PS2 — CID 156631436

IUPAC2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid
SMILESCCCCP(CCCC)(CCCC)(CC(=O)O)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H30F6NO6PS2/c1-4-7-10-30(11-8-5-2,12-9-6-3,13-14(24)25)23(31(26,27)15(17,18)19)32(28,29)16(20,21)22/h4-13H2,1-3H3,(H,24,25)
InChIKeyTXCXXPUTBMHLFR-UHFFFAOYSA-N
MW541.51 g/mol
LogP4.94
Rot. Bonds14

About 2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid

2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid (PubChem CID 156631436) has the molecular formula C16H30F6NO6PS2 and a molecular weight of 541.51 g/mol. Its IUPAC name is 2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid.

Molecular Properties

Compound Name2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid
PubChem CID156631436
Molecular FormulaC16H30F6NO6PS2
Molecular Weight541.51 g/mol
Exact Mass541.12
IUPAC Name2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid
SMILESCCCCP(CCCC)(CCCC)(CC(=O)O)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H30F6NO6PS2/c1-4-7-10-30(11-8-5-2,12-9-6-3,13-14(24)25)23(31(26,27)15(17,18)19)32(28,29)16(20,21)22/h4-13H2,1-3H3,(H,24,25)
InChIKeyTXCXXPUTBMHLFR-UHFFFAOYSA-N
XLogP4.94
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-(trifluoromethylsulfonyl)-N-[tris(2-ethylhexyl)-octyl-λ5-phosphanyl]methanesulfonamide
CID 171726592
pentanoic acid;trifluoromethanesulfonic acid
CID 158887018
2-[tributyl(chloro)-λ5-phosphanyl]acetic acid
CID 134993517
pentanoic acid;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 159747202
[tributyl(methyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 87223937
pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159071922
1,1,1-trifluoro-N-hexadecyl-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87858970
ethane;pentanoic acid
CID 142198531
4-[propan-2-yl(trifluoromethylsulfonyl)amino]butanoic acid
CID 60828457
[tributyl(octyl)-λ5-phosphanyl] trifluoromethanesulfonate
CID 87573486
2-[decyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266101
pentane;2,2,2-trifluoroacetic acid
CID 161039566

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid?
The IUPAC name of 2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid (CID 156631436) is 2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid.
What is the SMILES notation for 2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid?
The canonical SMILES for 2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid is CCCCP(CCCC)(CCCC)(CC(=O)O)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid?
The InChIKey is TXCXXPUTBMHLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F6NO6PS2/c1-4-7-10-30(11-8-5-2,12-9-6-3,13-14(24)25)23(31(26,27)15(17,18)19)32(28,29)16(20,21)22/h4-13H2,1-3H3,(H,24,25).
What are the key properties of 2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid?
2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid has a molecular weight of 541.51 g/mol, XLogP of 4.94, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(trifluoromethylsulfonyl)amino]-tributyl-λ5-phosphanyl]acetic acid is sourced from PubChem (CID 156631436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).