2-(benzenesulfonyl)-2,2-difluoroacetic acid

C8H6F2O4S — CID 15152849

IUPAC2-(benzenesulfonyl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H6F2O4S/c9-8(10,7(11)12)15(13,14)6-4-2-1-3-5-6/h1-5H,(H,11,12)
InChIKeyYOAPFRAMLPSSNR-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.14
Rot. Bonds3

About 2-(benzenesulfonyl)-2,2-difluoroacetic acid

2-(benzenesulfonyl)-2,2-difluoroacetic acid (PubChem CID 15152849) has the molecular formula C8H6F2O4S and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2,2-difluoroacetic acid
PubChem CID15152849
Molecular FormulaC8H6F2O4S
Molecular Weight236.19 g/mol
Exact Mass236.00
IUPAC Name2-(benzenesulfonyl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C8H6F2O4S/c9-8(10,7(11)12)15(13,14)6-4-2-1-3-5-6/h1-5H,(H,11,12)
InChIKeyYOAPFRAMLPSSNR-UHFFFAOYSA-N
XLogP1.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(benzenesulfonyl)-2,2-difluoroacetic acid (CID 15152849) is 2-(benzenesulfonyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(benzenesulfonyl)-2,2-difluoroacetic acid is O=C(O)C(F)(F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2,2-difluoroacetic acid?
The InChIKey is YOAPFRAMLPSSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O4S/c9-8(10,7(11)12)15(13,14)6-4-2-1-3-5-6/h1-5H,(H,11,12).
What are the key properties of 2-(benzenesulfonyl)-2,2-difluoroacetic acid?
2-(benzenesulfonyl)-2,2-difluoroacetic acid has a molecular weight of 236.19 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 15152849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).