3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid

C10H11F2NO4S2 — CID 154741342

IUPAC3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cccs2)CC1(F)F
InChIInChI=1S/C10H11F2NO4S2/c11-10(12)6-13(4-3-7(10)9(14)15)19(16,17)8-2-1-5-18-8/h1-2,5,7H,3-4,6H2,(H,14,15)
InChIKeyWWDJAOUTIGQCNE-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.48
Rot. Bonds3

About 3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid

3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid (PubChem CID 154741342) has the molecular formula C10H11F2NO4S2 and a molecular weight of 311.33 g/mol. Its IUPAC name is 3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid
PubChem CID154741342
Molecular FormulaC10H11F2NO4S2
Molecular Weight311.33 g/mol
Exact Mass311.01
IUPAC Name3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cccs2)CC1(F)F
InChIInChI=1S/C10H11F2NO4S2/c11-10(12)6-13(4-3-7(10)9(14)15)19(16,17)8-2-1-5-18-8/h1-2,5,7H,3-4,6H2,(H,14,15)
InChIKeyWWDJAOUTIGQCNE-UHFFFAOYSA-N
XLogP1.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid (CID 154741342) is 3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2cccs2)CC1(F)F.
What is the InChIKey of 3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid?
The InChIKey is WWDJAOUTIGQCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4S2/c11-10(12)6-13(4-3-7(10)9(14)15)19(16,17)8-2-1-5-18-8/h1-2,5,7H,3-4,6H2,(H,14,15).
What are the key properties of 3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid?
3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-thiophen-2-ylsulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 154741342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).