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

C12H13F3O5S — CID 159813657

IUPAC2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1C
InChIInChI=1S/C12H13F3O5S/c1-7-3-4-9(5-8(7)2)11(16)20-10(12(13,14)15)6-21(17,18)19/h3-5,10H,6H2,1-2H3,(H,17,18,19)
InChIKeyWVAICKZRIFSABN-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.28
Rot. Bonds4

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

2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (PubChem CID 159813657) has the molecular formula C12H13F3O5S and a molecular weight of 326.29 g/mol. Its IUPAC name is 2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
PubChem CID159813657
Molecular FormulaC12H13F3O5S
Molecular Weight326.29 g/mol
Exact Mass326.04
IUPAC Name2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid
SMILESCc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1C
InChIInChI=1S/C12H13F3O5S/c1-7-3-4-9(5-8(7)2)11(16)20-10(12(13,14)15)6-21(17,18)19/h3-5,10H,6H2,1-2H3,(H,17,18,19)
InChIKeyWVAICKZRIFSABN-UHFFFAOYSA-N
XLogP2.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.28
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-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The IUPAC name of 2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid (CID 159813657) is 2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is Cc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1C.
What is the InChIKey of 2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
The InChIKey is WVAICKZRIFSABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O5S/c1-7-3-4-9(5-8(7)2)11(16)20-10(12(13,14)15)6-21(17,18)19/h3-5,10H,6H2,1-2H3,(H,17,18,19).
What are the key properties of 2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid?
2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid has a molecular weight of 326.29 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylbenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonic acid is sourced from PubChem (CID 159813657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).