1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid

C10H15F2NO6S — CID 146558257

IUPAC1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)CC1CCC(=O)NC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H15F2NO6S/c1-6(10(11,12)20(16,17)18)19-9(15)4-7-2-3-8(14)13-5-7/h6-7H,2-5H2,1H3,(H,13,14)(H,16,17,18)
InChIKeyHNKLEGFYOXIUQD-UHFFFAOYSA-N
MW315.29 g/mol
LogP0.31
Rot. Bonds5

About 1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid (PubChem CID 146558257) has the molecular formula C10H15F2NO6S and a molecular weight of 315.29 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid
PubChem CID146558257
Molecular FormulaC10H15F2NO6S
Molecular Weight315.29 g/mol
Exact Mass315.06
IUPAC Name1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid
SMILESCC(OC(=O)CC1CCC(=O)NC1)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H15F2NO6S/c1-6(10(11,12)20(16,17)18)19-9(15)4-7-2-3-8(14)13-5-7/h6-7H,2-5H2,1H3,(H,13,14)(H,16,17,18)
InChIKeyHNKLEGFYOXIUQD-UHFFFAOYSA-N
XLogP0.31
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
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 1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid (CID 146558257) is 1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid is CC(OC(=O)CC1CCC(=O)NC1)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid?
The InChIKey is HNKLEGFYOXIUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO6S/c1-6(10(11,12)20(16,17)18)19-9(15)4-7-2-3-8(14)13-5-7/h6-7H,2-5H2,1H3,(H,13,14)(H,16,17,18).
What are the key properties of 1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid has a molecular weight of 315.29 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(6-oxopiperidin-3-yl)acetyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 146558257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).