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

C11H15F5NO5S- — CID 155610369

IUPAC1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate
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)/p-1
InChIKeyCFPUKAYNHNOTMO-UHFFFAOYSA-M
MW368.30 g/mol
LogP1.47
Rot. Bonds7

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

1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate (PubChem CID 155610369) has the molecular formula C11H15F5NO5S- and a molecular weight of 368.30 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate
PubChem CID155610369
Molecular FormulaC11H15F5NO5S-
Molecular Weight368.30 g/mol
Exact Mass368.06
IUPAC Name1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate
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)/p-1
InChIKeyCFPUKAYNHNOTMO-UHFFFAOYSA-M
XLogP1.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate (CID 155610369) is 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate 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-sulfonate?
The InChIKey is CFPUKAYNHNOTMO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1-sulfonate has a molecular weight of 368.30 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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-sulfonate is sourced from PubChem (CID 155610369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).