2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate

C10H18F2NO5S- — CID 155610379

IUPAC2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate
SMILESCCN(CC)CCCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H19F2NO5S/c1-3-13(4-2)7-5-6-9(14)18-8-10(11,12)19(15,16)17/h3-8H2,1-2H3,(H,15,16,17)/p-1
InChIKeyUZMGVCIQMKEQPP-UHFFFAOYSA-M
MW302.32 g/mol
LogP0.79
Rot. Bonds9

About 2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate

2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate (PubChem CID 155610379) has the molecular formula C10H18F2NO5S- and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate
PubChem CID155610379
Molecular FormulaC10H18F2NO5S-
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate
SMILESCCN(CC)CCCC(=O)OCC(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C10H19F2NO5S/c1-3-13(4-2)7-5-6-9(14)18-8-10(11,12)19(15,16)17/h3-8H2,1-2H3,(H,15,16,17)/p-1
InChIKeyUZMGVCIQMKEQPP-UHFFFAOYSA-M
XLogP0.79
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.79
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-difluoroethanesulfonate;tetrabutylazanium
CID 87524538
1,1-Difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771813
1,1-Difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771827
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-Difluoro-2-(4-morpholin-4-ylbutanoyloxy)ethanesulfonic acid
CID 89771833
C4F9SO2N(C3H7)CH2CH2CH2Cooch3
CID 131726673
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
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 155610360
1,1-Difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonate
CID 155610364
1,1,3,3,3-Pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate
CID 155610369

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate (CID 155610379) is 2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate is CCN(CC)CCCC(=O)OCC(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate?
The InChIKey is UZMGVCIQMKEQPP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19F2NO5S/c1-3-13(4-2)7-5-6-9(14)18-8-10(11,12)19(15,16)17/h3-8H2,1-2H3,(H,15,16,17)/p-1.
What are the key properties of 2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate?
2-[4-(diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate has a molecular weight of 302.32 g/mol, XLogP of 0.79, 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-difluoroethanesulfonate is sourced from PubChem (CID 155610379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).