2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate

C11H17F5NO5S- — CID 155610360

IUPAC2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCCN(CC)CCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H18F5NO5S/c1-3-17(4-2)7-5-6-8(18)22-9(10(12,13)14)11(15,16)23(19,20)21/h9H,3-7H2,1-2H3,(H,19,20,21)/p-1
InChIKeyQLTWKLVOFPAOKU-UHFFFAOYSA-M
MW370.32 g/mol
LogP1.72
Rot. Bonds9

About 2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 155610360) has the molecular formula C11H17F5NO5S- and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID155610360
Molecular FormulaC11H17F5NO5S-
Molecular Weight370.32 g/mol
Exact Mass370.08
IUPAC Name2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCCN(CC)CCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C11H18F5NO5S/c1-3-17(4-2)7-5-6-8(18)22-9(10(12,13)14)11(15,16)23(19,20)21/h9H,3-7H2,1-2H3,(H,19,20,21)/p-1
InChIKeyQLTWKLVOFPAOKU-UHFFFAOYSA-M
XLogP1.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.72
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-(2,2-Dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;tetrabutylazanium
CID 87183169
1,1-Difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771813
1,1,3,3,3-Pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771824
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89771828
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89771829
1,1,3,3,3-Pentafluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 89771839
C4F9SO2N(C3H7)CH2CH2CH2Cooch3
CID 131726673
2-[4-(Diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384381
2-[4-(Diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854791
1,1,3,3,3-Pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 155104978
1,1-Difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate
CID 155610364
1,1,3,3,3-Pentafluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonate
CID 155610367

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 155610360) is 2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate is CCN(CC)CCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is QLTWKLVOFPAOKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18F5NO5S/c1-3-17(4-2)7-5-6-8(18)22-9(10(12,13)14)11(15,16)23(19,20)21/h9H,3-7H2,1-2H3,(H,19,20,21)/p-1.
What are the key properties of 2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-[4-(diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 370.32 g/mol, XLogP of 1.72, 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]-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 155610360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).