2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

C12H19F2NO6S — CID 146557591

IUPAC2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCN1CCC(CC(=O)OC(C)C(F)(F)S(=O)(=O)O)CC1=O
InChIInChI=1S/C12H19F2NO6S/c1-3-15-5-4-9(6-10(15)16)7-11(17)21-8(2)12(13,14)22(18,19)20/h8-9H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyINPXIYWDSFEZJV-UHFFFAOYSA-N
MW343.35 g/mol
LogP1.05
Rot. Bonds6

About 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 146557591) has the molecular formula C12H19F2NO6S and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
PubChem CID146557591
Molecular FormulaC12H19F2NO6S
Molecular Weight343.35 g/mol
Exact Mass343.09
IUPAC Name2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid
SMILESCCN1CCC(CC(=O)OC(C)C(F)(F)S(=O)(=O)O)CC1=O
InChIInChI=1S/C12H19F2NO6S/c1-3-15-5-4-9(6-10(15)16)7-11(17)21-8(2)12(13,14)22(18,19)20/h8-9H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyINPXIYWDSFEZJV-UHFFFAOYSA-N
XLogP1.05
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.05
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 146557591) is 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is CCN1CCC(CC(=O)OC(C)C(F)(F)S(=O)(=O)O)CC1=O.
What is the InChIKey of 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
The InChIKey is INPXIYWDSFEZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO6S/c1-3-15-5-4-9(6-10(15)16)7-11(17)21-8(2)12(13,14)22(18,19)20/h8-9H,3-7H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid?
2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 343.35 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethyl-2-oxopiperidin-4-yl)acetyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 146557591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).