4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid

C9H7F3O4S — CID 57005153

IUPAC4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3O4S/c1-5-2-3-7(17(14,15)16)6(4-5)8(13)9(10,11)12/h2-4H,1H3,(H,14,15,16)
InChIKeyFECVWVVSMYBWDS-UHFFFAOYSA-N
MW268.21 g/mol
LogP1.99
Rot. Bonds2

About 4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid

4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid (PubChem CID 57005153) has the molecular formula C9H7F3O4S and a molecular weight of 268.21 g/mol. Its IUPAC name is 4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid
PubChem CID57005153
Molecular FormulaC9H7F3O4S
Molecular Weight268.21 g/mol
Exact Mass268.00
IUPAC Name4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C(=O)C(F)(F)F)c1
InChIInChI=1S/C9H7F3O4S/c1-5-2-3-7(17(14,15)16)6(4-5)8(13)9(10,11)12/h2-4H,1H3,(H,14,15,16)
InChIKeyFECVWVVSMYBWDS-UHFFFAOYSA-N
XLogP1.99
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid?
The IUPAC name of 4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid (CID 57005153) is 4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C(=O)C(F)(F)F)c1.
What is the InChIKey of 4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid?
The InChIKey is FECVWVVSMYBWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4S/c1-5-2-3-7(17(14,15)16)6(4-5)8(13)9(10,11)12/h2-4H,1H3,(H,14,15,16).
What are the key properties of 4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid?
4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid has a molecular weight of 268.21 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,2,2-trifluoroacetyl)benzenesulfonic acid is sourced from PubChem (CID 57005153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).