1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid

C11H19F2NO5S — CID 157219049

IUPAC1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)CCCN1CCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H19F2NO5S/c1-9(11(12,13)20(16,17)18)19-10(15)5-4-8-14-6-2-3-7-14/h9H,2-8H2,1H3,(H,16,17,18)
InChIKeyHQXVJXALROQUMZ-UHFFFAOYSA-N
MW315.34 g/mol
LogP1.27
Rot. Bonds7

About 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid

1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid (PubChem CID 157219049) has the molecular formula C11H19F2NO5S and a molecular weight of 315.34 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
PubChem CID157219049
Molecular FormulaC11H19F2NO5S
Molecular Weight315.34 g/mol
Exact Mass315.10
IUPAC Name1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
SMILESCC(OC(=O)CCCN1CCCC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H19F2NO5S/c1-9(11(12,13)20(16,17)18)19-10(15)5-4-8-14-6-2-3-7-14/h9H,2-8H2,1H3,(H,16,17,18)
InChIKeyHQXVJXALROQUMZ-UHFFFAOYSA-N
XLogP1.27
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1-Difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771813
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
3,3,3-Trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 140854997
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
1,1,3,3,3-Pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate
CID 155610369
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonate
CID 155610379
1,1-Difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)ethanesulfonate
CID 155610403
1,1-Difluoro-2-(4-morpholin-4-ylbutanoyloxy)propane-1-sulfonic acid
CID 157219050
1,1-Difluoro-2-(4-piperidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 157219051
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid
CID 159512590

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid (CID 157219049) is 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid is CC(OC(=O)CCCN1CCCC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid?
The InChIKey is HQXVJXALROQUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO5S/c1-9(11(12,13)20(16,17)18)19-10(15)5-4-8-14-6-2-3-7-14/h9H,2-8H2,1H3,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid?
1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid has a molecular weight of 315.34 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 157219049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).