1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate

C9H11F5NO5S- — CID 155610368

IUPAC1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCNCC1
InChIInChI=1S/C9H12F5NO5S/c10-8(11,12)7(9(13,14)21(17,18)19)20-6(16)5-1-3-15-4-2-5/h5,7,15H,1-4H2,(H,17,18,19)/p-1
InChIKeyXJBKJTOBKRHQRN-UHFFFAOYSA-M
MW340.25 g/mol
LogP0.60
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate

1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate (PubChem CID 155610368) has the molecular formula C9H11F5NO5S- and a molecular weight of 340.25 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate
PubChem CID155610368
Molecular FormulaC9H11F5NO5S-
Molecular Weight340.25 g/mol
Exact Mass340.03
IUPAC Name1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCNCC1
InChIInChI=1S/C9H12F5NO5S/c10-8(11,12)7(9(13,14)21(17,18)19)20-6(16)5-1-3-15-4-2-5/h5,7,15H,1-4H2,(H,17,18,19)/p-1
InChIKeyXJBKJTOBKRHQRN-UHFFFAOYSA-M
XLogP0.60
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 50.60
H-Bond Donors ≤ 51
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-(piperidine-4-carbonyloxy)propane-1-sulfonate?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate (CID 155610368) is 1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCNCC1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate?
The InChIKey is XJBKJTOBKRHQRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F5NO5S/c10-8(11,12)7(9(13,14)21(17,18)19)20-6(16)5-1-3-15-4-2-5/h5,7,15H,1-4H2,(H,17,18,19)/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate?
1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate has a molecular weight of 340.25 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonate is sourced from PubChem (CID 155610368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).