2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid

C9H9F3O5S — CID 174395609

IUPAC2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1S(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H8O3S.C2HF3O2/c1-6-4-2-3-5-7(6)11(8,9)10;3-2(4,5)1(6)7/h2-5H,1H3,(H,8,9,10);(H,6,7)
InChIKeyFGVVABIOZJWKQE-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.88
Rot. Bonds1

About 2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid

2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid (PubChem CID 174395609) has the molecular formula C9H9F3O5S and a molecular weight of 286.23 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid
PubChem CID174395609
Molecular FormulaC9H9F3O5S
Molecular Weight286.23 g/mol
Exact Mass286.01
IUPAC Name2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1S(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H8O3S.C2HF3O2/c1-6-4-2-3-5-7(6)11(8,9)10;3-2(4,5)1(6)7/h2-5H,1H3,(H,8,9,10);(H,6,7)
InChIKeyFGVVABIOZJWKQE-UHFFFAOYSA-N
XLogP1.88
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
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 2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid (CID 174395609) is 2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid is Cc1ccccc1S(=O)(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FGVVABIOZJWKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C2HF3O2/c1-6-4-2-3-5-7(6)11(8,9)10;3-2(4,5)1(6)7/h2-5H,1H3,(H,8,9,10);(H,6,7).
What are the key properties of 2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid?
2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid has a molecular weight of 286.23 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzenesulfonic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174395609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).