3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid

C7H7F3O3S — CID 89277585

IUPAC3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=CC(C(F)(F)F)=CCC1
InChIInChI=1S/C7H7F3O3S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h2,4H,1,3H2,(H,11,12,13)
InChIKeyFEMHKWHWDDHSIN-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.04
Rot. Bonds1

About 3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid

3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 89277585) has the molecular formula C7H7F3O3S and a molecular weight of 228.19 g/mol. Its IUPAC name is 3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID89277585
Molecular FormulaC7H7F3O3S
Molecular Weight228.19 g/mol
Exact Mass228.01
IUPAC Name3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=CC(C(F)(F)F)=CCC1
InChIInChI=1S/C7H7F3O3S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h2,4H,1,3H2,(H,11,12,13)
InChIKeyFEMHKWHWDDHSIN-UHFFFAOYSA-N
XLogP2.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid (CID 89277585) is 3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid is O=S(=O)(O)C1=CC(C(F)(F)F)=CCC1.
What is the InChIKey of 3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is FEMHKWHWDDHSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O3S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h2,4H,1,3H2,(H,11,12,13).
What are the key properties of 3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 228.19 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 89277585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).