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

C12H11F3O5S — CID 118186330

IUPAC2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O5S/c1-2-8-3-5-9(6-4-8)11(16)20-10(12(13,14)15)7-21(17,18)19/h2-6,10H,1,7H2,(H,17,18,19)
InChIKeyBVSWGRLHENJGDH-UHFFFAOYSA-N
MW324.28 g/mol
LogP2.31
Rot. Bonds5

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

2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 118186330) has the molecular formula C12H11F3O5S and a molecular weight of 324.28 g/mol. Its IUPAC name is 2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID118186330
Molecular FormulaC12H11F3O5S
Molecular Weight324.28 g/mol
Exact Mass324.03
IUPAC Name2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O5S/c1-2-8-3-5-9(6-4-8)11(16)20-10(12(13,14)15)7-21(17,18)19/h2-6,10H,1,7H2,(H,17,18,19)
InChIKeyBVSWGRLHENJGDH-UHFFFAOYSA-N
XLogP2.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 118186330) is 2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is C=Cc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is BVSWGRLHENJGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O5S/c1-2-8-3-5-9(6-4-8)11(16)20-10(12(13,14)15)7-21(17,18)19/h2-6,10H,1,7H2,(H,17,18,19).
What are the key properties of 2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 324.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 118186330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).