2-(3,3,3-trifluoropropyl)benzenesulfonic acid

C9H9F3O3S — CID 11139668

IUPAC2-(3,3,3-trifluoropropyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CCC(F)(F)F
InChIInChI=1S/C9H9F3O3S/c10-9(11,12)6-5-7-3-1-2-4-8(7)16(13,14)15/h1-4H,5-6H2,(H,13,14,15)
InChIKeyHQCCJROHWUWCHQ-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.43
Rot. Bonds3

About 2-(3,3,3-trifluoropropyl)benzenesulfonic acid

2-(3,3,3-trifluoropropyl)benzenesulfonic acid (PubChem CID 11139668) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)benzenesulfonic acid
PubChem CID11139668
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name2-(3,3,3-trifluoropropyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CCC(F)(F)F
InChIInChI=1S/C9H9F3O3S/c10-9(11,12)6-5-7-3-1-2-4-8(7)16(13,14)15/h1-4H,5-6H2,(H,13,14,15)
InChIKeyHQCCJROHWUWCHQ-UHFFFAOYSA-N
XLogP2.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,3,3-trifluoropropyl)benzenesulfonic 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-(3,3,3-trifluoropropyl)benzenesulfonic acid?
The IUPAC name of 2-(3,3,3-trifluoropropyl)benzenesulfonic acid (CID 11139668) is 2-(3,3,3-trifluoropropyl)benzenesulfonic acid.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)benzenesulfonic acid?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)benzenesulfonic acid?
The InChIKey is HQCCJROHWUWCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c10-9(11,12)6-5-7-3-1-2-4-8(7)16(13,14)15/h1-4H,5-6H2,(H,13,14,15).
What are the key properties of 2-(3,3,3-trifluoropropyl)benzenesulfonic acid?
2-(3,3,3-trifluoropropyl)benzenesulfonic acid has a molecular weight of 254.23 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)benzenesulfonic acid is sourced from PubChem (CID 11139668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).