2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

C12H18F6NO5S- — CID 140854791

IUPAC2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
SMILESCCN(CC)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H19F6NO5S/c1-3-19(4-2)7-5-6-9(20)24-10(11(13,14)15,12(16,17)18)8-25(21,22)23/h3-8H2,1-2H3,(H,21,22,23)/p-1
InChIKeyAGJMPRIVTGLHHF-UHFFFAOYSA-M
MW402.33 g/mol
LogP2.06
Rot. Bonds9

About 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate

2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (PubChem CID 140854791) has the molecular formula C12H18F6NO5S- and a molecular weight of 402.33 g/mol. Its IUPAC name is 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.

Molecular Properties

Compound Name2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
PubChem CID140854791
Molecular FormulaC12H18F6NO5S-
Molecular Weight402.33 g/mol
Exact Mass402.08
IUPAC Name2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
SMILESCCN(CC)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H19F6NO5S/c1-3-19(4-2)7-5-6-9(20)24-10(11(13,14)15,12(16,17)18)8-25(21,22)23/h3-8H2,1-2H3,(H,21,22,23)/p-1
InChIKeyAGJMPRIVTGLHHF-UHFFFAOYSA-M
XLogP2.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89771829
2-[4-(Diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384381
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384382
3,3,3-Trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854907
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854946
3,3,3-Trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854996
3,3,3-Trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 140854997
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 155610360
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate
CID 155610379

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The IUPAC name of 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate (CID 140854791) is 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate.
What is the SMILES notation for 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The canonical SMILES for 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is CCN(CC)CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
The InChIKey is AGJMPRIVTGLHHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19F6NO5S/c1-3-19(4-2)7-5-6-9(20)24-10(11(13,14)15,12(16,17)18)8-25(21,22)23/h3-8H2,1-2H3,(H,21,22,23)/p-1.
What are the key properties of 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate?
2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate has a molecular weight of 402.33 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate is sourced from PubChem (CID 140854791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).