acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid

C13H14Cl3F3O9S — CID 160742330

IUPACacetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)O.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)C(Cl)(Cl)Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C7H8O3S.C2HCl3O2.C2HF3O2.C2H4O2/c1-6-2-4-7(5-3-6)11(8,9)10;2*3-2(4,5)1(6)7;1-2(3)4/h2-5H,1H3,(H,8,9,10);2*(H,6,7);1H3,(H,3,4)
InChIKeyRVTBOIXJVSRJBL-UHFFFAOYSA-N
MW509.67 g/mol
LogP3.41
Rot. Bonds1

About acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid

acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid (PubChem CID 160742330) has the molecular formula C13H14Cl3F3O9S and a molecular weight of 509.67 g/mol. Its IUPAC name is acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameacetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid
PubChem CID160742330
Molecular FormulaC13H14Cl3F3O9S
Molecular Weight509.67 g/mol
Exact Mass507.94
IUPAC Nameacetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)O.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)C(Cl)(Cl)Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C7H8O3S.C2HCl3O2.C2HF3O2.C2H4O2/c1-6-2-4-7(5-3-6)11(8,9)10;2*3-2(4,5)1(6)7;1-2(3)4/h2-5H,1H3,(H,8,9,10);2*(H,6,7);1H3,(H,3,4)
InChIKeyRVTBOIXJVSRJBL-UHFFFAOYSA-N
XLogP3.41
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid (CID 160742330) is acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid is CC(=O)O.Cc1ccc(S(=O)(=O)O)cc1.O=C(O)C(Cl)(Cl)Cl.O=C(O)C(F)(F)F.
What is the InChIKey of acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RVTBOIXJVSRJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C2HCl3O2.C2HF3O2.C2H4O2/c1-6-2-4-7(5-3-6)11(8,9)10;2*3-2(4,5)1(6)7;1-2(3)4/h2-5H,1H3,(H,8,9,10);2*(H,6,7);1H3,(H,3,4).
What are the key properties of acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid?
acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 509.67 g/mol, XLogP of 3.41, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-methylbenzenesulfonic acid;2,2,2-trichloroacetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160742330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).