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

C7H7F3O3S — CID 134187119

IUPAC4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C7H7F3O3S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1,3H,2,4H2,(H,11,12,13)
InChIKeyVCMIADKMUQZOTR-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.04
Rot. Bonds1

About 4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid

4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 134187119) has the molecular formula C7H7F3O3S and a molecular weight of 228.19 g/mol. Its IUPAC name is 4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID134187119
Molecular FormulaC7H7F3O3S
Molecular Weight228.19 g/mol
Exact Mass228.01
IUPAC Name4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C7H7F3O3S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1,3H,2,4H2,(H,11,12,13)
InChIKeyVCMIADKMUQZOTR-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 4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of 4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid (CID 134187119) is 4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for 4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for 4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid is O=S(=O)(O)C1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of 4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is VCMIADKMUQZOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O3S/c8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h1,3H,2,4H2,(H,11,12,13).
What are the key properties of 4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
4-(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 4-(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 134187119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).