1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid

C10H12F5NO6S — CID 90131004

IUPAC1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid
SMILESO=C(OCC(F)(F)F)C1CCN(C(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C10H12F5NO6S/c11-9(12,13)5-22-7(17)6-1-3-16(4-2-6)8(18)10(14,15)23(19,20)21/h6H,1-5H2,(H,19,20,21)
InChIKeyAEQWASBNAYEOHL-UHFFFAOYSA-N
MW369.26 g/mol
LogP0.81
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid (PubChem CID 90131004) has the molecular formula C10H12F5NO6S and a molecular weight of 369.26 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid
PubChem CID90131004
Molecular FormulaC10H12F5NO6S
Molecular Weight369.26 g/mol
Exact Mass369.03
IUPAC Name1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid
SMILESO=C(OCC(F)(F)F)C1CCN(C(=O)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C10H12F5NO6S/c11-9(12,13)5-22-7(17)6-1-3-16(4-2-6)8(18)10(14,15)23(19,20)21/h6H,1-5H2,(H,19,20,21)
InChIKeyAEQWASBNAYEOHL-UHFFFAOYSA-N
XLogP0.81
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid (CID 90131004) is 1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid is O=C(OCC(F)(F)F)C1CCN(C(=O)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid?
The InChIKey is AEQWASBNAYEOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F5NO6S/c11-9(12,13)5-22-7(17)6-1-3-16(4-2-6)8(18)10(14,15)23(19,20)21/h6H,1-5H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid has a molecular weight of 369.26 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[4-(2,2,2-trifluoroethoxycarbonyl)piperidin-1-yl]ethanesulfonic acid is sourced from PubChem (CID 90131004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).