1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid

C11H16F5NO5S — CID 155104978

IUPAC1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
SMILESO=C(CCCN1CCCC1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H16F5NO5S/c12-10(13,14)9(11(15,16)23(19,20)21)22-8(18)4-3-7-17-5-1-2-6-17/h9H,1-7H2,(H,19,20,21)
InChIKeyCFPUKAYNHNOTMO-UHFFFAOYSA-N
MW369.31 g/mol
LogP1.82
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid (PubChem CID 155104978) has the molecular formula C11H16F5NO5S and a molecular weight of 369.31 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
PubChem CID155104978
Molecular FormulaC11H16F5NO5S
Molecular Weight369.31 g/mol
Exact Mass369.07
IUPAC Name1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
SMILESO=C(CCCN1CCCC1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C11H16F5NO5S/c12-10(13,14)9(11(15,16)23(19,20)21)22-8(18)4-3-7-17-5-1-2-6-17/h9H,1-7H2,(H,19,20,21)
InChIKeyCFPUKAYNHNOTMO-UHFFFAOYSA-N
XLogP1.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 51.82
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
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
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
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-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid
CID 157219049

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid (CID 155104978) is 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid is O=C(CCCN1CCCC1)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid?
The InChIKey is CFPUKAYNHNOTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F5NO5S/c12-10(13,14)9(11(15,16)23(19,20)21)22-8(18)4-3-7-17-5-1-2-6-17/h9H,1-7H2,(H,19,20,21).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid has a molecular weight of 369.31 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 155104978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).