6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

C8H5F3O4S — CID 141024920

IUPAC6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(C(F)(F)F)C=CC1=S(=O)=O
InChIInChI=1S/C8H5F3O4S/c9-8(10,11)4-1-2-6(16(14)15)5(3-4)7(12)13/h1-3,5H,(H,12,13)
InChIKeyWQNBGDFJZDPTDA-UHFFFAOYSA-N
MW254.19 g/mol
LogP0.80
Rot. Bonds1

About 6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 141024920) has the molecular formula C8H5F3O4S and a molecular weight of 254.19 g/mol. Its IUPAC name is 6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID141024920
Molecular FormulaC8H5F3O4S
Molecular Weight254.19 g/mol
Exact Mass253.99
IUPAC Name6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(C(F)(F)F)C=CC1=S(=O)=O
InChIInChI=1S/C8H5F3O4S/c9-8(10,11)4-1-2-6(16(14)15)5(3-4)7(12)13/h1-3,5H,(H,12,13)
InChIKeyWQNBGDFJZDPTDA-UHFFFAOYSA-N
XLogP0.80
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 141024920) is 6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C(C(F)(F)F)C=CC1=S(=O)=O.
What is the InChIKey of 6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is WQNBGDFJZDPTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O4S/c9-8(10,11)4-1-2-6(16(14)15)5(3-4)7(12)13/h1-3,5H,(H,12,13).
What are the key properties of 6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 254.19 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfonyl-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141024920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).