3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid

C12H13F3O6S — CID 159037104

IUPAC3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid
SMILESCOc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc1C
InChIInChI=1S/C12H13F3O6S/c1-7-3-4-8(5-9(7)20-2)11(16)21-10(12(13,14)15)6-22(17,18)19/h3-5,10H,6H2,1-2H3,(H,17,18,19)
InChIKeyYIAAMJNEBAGIEA-UHFFFAOYSA-N
MW342.29 g/mol
LogP1.98
Rot. Bonds5

About 3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid (PubChem CID 159037104) has the molecular formula C12H13F3O6S and a molecular weight of 342.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid
PubChem CID159037104
Molecular FormulaC12H13F3O6S
Molecular Weight342.29 g/mol
Exact Mass342.04
IUPAC Name3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid
SMILESCOc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc1C
InChIInChI=1S/C12H13F3O6S/c1-7-3-4-8(5-9(7)20-2)11(16)21-10(12(13,14)15)6-22(17,18)19/h3-5,10H,6H2,1-2H3,(H,17,18,19)
InChIKeyYIAAMJNEBAGIEA-UHFFFAOYSA-N
XLogP1.98
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid (CID 159037104) is 3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid is COc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc1C.
What is the InChIKey of 3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid?
The InChIKey is YIAAMJNEBAGIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O6S/c1-7-3-4-8(5-9(7)20-2)11(16)21-10(12(13,14)15)6-22(17,18)19/h3-5,10H,6H2,1-2H3,(H,17,18,19).
What are the key properties of 3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid?
3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid has a molecular weight of 342.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3-methoxy-4-methylbenzoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 159037104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).