2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid

C10H7F5O5S — CID 129061664

IUPAC2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(F)c(F)c1
InChIInChI=1S/C10H7F5O5S/c11-6-2-1-5(3-7(6)12)9(16)20-8(10(13,14)15)4-21(17,18)19/h1-3,8H,4H2,(H,17,18,19)
InChIKeyPNIBSCDJJWDOEN-UHFFFAOYSA-N
MW334.22 g/mol
LogP1.94
Rot. Bonds4

About 2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid

2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 129061664) has the molecular formula C10H7F5O5S and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID129061664
Molecular FormulaC10H7F5O5S
Molecular Weight334.22 g/mol
Exact Mass333.99
IUPAC Name2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESO=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(F)c(F)c1
InChIInChI=1S/C10H7F5O5S/c11-6-2-1-5(3-7(6)12)9(16)20-8(10(13,14)15)4-21(17,18)19/h1-3,8H,4H2,(H,17,18,19)
InChIKeyPNIBSCDJJWDOEN-UHFFFAOYSA-N
XLogP1.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 129061664) is 2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is O=C(OC(CS(=O)(=O)O)C(F)(F)F)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is PNIBSCDJJWDOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O5S/c11-6-2-1-5(3-7(6)12)9(16)20-8(10(13,14)15)4-21(17,18)19/h1-3,8H,4H2,(H,17,18,19).
What are the key properties of 2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 334.22 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorobenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 129061664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).