4-(3,3,3-trifluoropropyl)benzenesulfonic acid

C9H9F3O3S — CID 22621208

IUPAC4-(3,3,3-trifluoropropyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O3S/c10-9(11,12)6-5-7-1-3-8(4-2-7)16(13,14)15/h1-4H,5-6H2,(H,13,14,15)
InChIKeyZOGHGAKTYAHSDV-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.43
Rot. Bonds3

About 4-(3,3,3-trifluoropropyl)benzenesulfonic acid

4-(3,3,3-trifluoropropyl)benzenesulfonic acid (PubChem CID 22621208) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropyl)benzenesulfonic acid
PubChem CID22621208
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name4-(3,3,3-trifluoropropyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O3S/c10-9(11,12)6-5-7-1-3-8(4-2-7)16(13,14)15/h1-4H,5-6H2,(H,13,14,15)
InChIKeyZOGHGAKTYAHSDV-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropyl)benzenesulfonic acid?
The IUPAC name of 4-(3,3,3-trifluoropropyl)benzenesulfonic acid (CID 22621208) is 4-(3,3,3-trifluoropropyl)benzenesulfonic acid.
What is the SMILES notation for 4-(3,3,3-trifluoropropyl)benzenesulfonic acid?
The canonical SMILES for 4-(3,3,3-trifluoropropyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(CCC(F)(F)F)cc1.
What is the InChIKey of 4-(3,3,3-trifluoropropyl)benzenesulfonic acid?
The InChIKey is ZOGHGAKTYAHSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c10-9(11,12)6-5-7-1-3-8(4-2-7)16(13,14)15/h1-4H,5-6H2,(H,13,14,15).
What are the key properties of 4-(3,3,3-trifluoropropyl)benzenesulfonic acid?
4-(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 4-(3,3,3-trifluoropropyl)benzenesulfonic acid is sourced from PubChem (CID 22621208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).