1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid

C10H14F5NO5S — CID 129070595

IUPAC1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
SMILESCN1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C10H14F5NO5S/c1-16-4-2-6(3-5-16)7(17)21-8(9(11,12)13)10(14,15)22(18,19)20/h6,8H,2-5H2,1H3,(H,18,19,20)
InChIKeyYWSDKWLVACWFPT-UHFFFAOYSA-N
MW355.28 g/mol
LogP1.28
Rot. Bonds4

About 1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid

1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid (PubChem CID 129070595) has the molecular formula C10H14F5NO5S and a molecular weight of 355.28 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
PubChem CID129070595
Molecular FormulaC10H14F5NO5S
Molecular Weight355.28 g/mol
Exact Mass355.05
IUPAC Name1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid
SMILESCN1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C10H14F5NO5S/c1-16-4-2-6(3-5-16)7(17)21-8(9(11,12)13)10(14,15)22(18,19)20/h6,8H,2-5H2,1H3,(H,18,19,20)
InChIKeyYWSDKWLVACWFPT-UHFFFAOYSA-N
XLogP1.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 51.28
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

3-[4-[3-(2,2-Dimethylbutanoyloxy)propoxycarbonyl]piperidin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 58364095
Sodium ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527738
Ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527739
Sodium 1,1,1,3,3,3-hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527745
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527746
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine-4-carboxylate
CID 58527761
1,1,2,2,3,3-Hexafluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 59833724
Ethyl 1-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonylpiperidine-4-carboxylate
CID 88875286
1,1-Difluoro-2-(piperidine-4-carbonyloxy)ethanesulfonic acid
CID 89771802
1,1,3,3,3-Pentafluoro-2-(piperidine-4-carbonyloxy)propane-1-sulfonic acid
CID 89771803
1,1-Difluoro-2-(4-piperidin-1-ylbutanoyloxy)ethanesulfonic acid
CID 89771827
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89771829

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid (CID 129070595) is 1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid is CN1CCC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid?
The InChIKey is YWSDKWLVACWFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NO5S/c1-16-4-2-6(3-5-16)7(17)21-8(9(11,12)13)10(14,15)22(18,19)20/h6,8H,2-5H2,1H3,(H,18,19,20).
What are the key properties of 1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid?
1,1,3,3,3-pentafluoro-2-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid has a molecular weight of 355.28 g/mol, XLogP of 1.28, 4 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-(1-methylpiperidine-4-carbonyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 129070595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).