3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid

C12H13F2NO5S — CID 105112071

IUPAC3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)N2CCCC(O)C2)c1
InChIInChI=1S/C12H13F2NO5S/c13-9-4-7(12(17)18)5-10(11(9)14)21(19,20)15-3-1-2-8(16)6-15/h4-5,8,16H,1-3,6H2,(H,17,18)
InChIKeyWZPPQBUNICSXNI-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.81
Rot. Bonds3

About 3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid

3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 105112071) has the molecular formula C12H13F2NO5S and a molecular weight of 321.30 g/mol. Its IUPAC name is 3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
PubChem CID105112071
Molecular FormulaC12H13F2NO5S
Molecular Weight321.30 g/mol
Exact Mass321.05
IUPAC Name3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid
SMILESO=C(O)c1cc(F)c(F)c(S(=O)(=O)N2CCCC(O)C2)c1
InChIInChI=1S/C12H13F2NO5S/c13-9-4-7(12(17)18)5-10(11(9)14)21(19,20)15-3-1-2-8(16)6-15/h4-5,8,16H,1-3,6H2,(H,17,18)
InChIKeyWZPPQBUNICSXNI-UHFFFAOYSA-N
XLogP0.81
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid (CID 105112071) is 3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid is O=C(O)c1cc(F)c(F)c(S(=O)(=O)N2CCCC(O)C2)c1.
What is the InChIKey of 3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is WZPPQBUNICSXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO5S/c13-9-4-7(12(17)18)5-10(11(9)14)21(19,20)15-3-1-2-8(16)6-15/h4-5,8,16H,1-3,6H2,(H,17,18).
What are the key properties of 3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid?
3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 321.30 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(3-hydroxypiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 105112071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).