5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride

C7H6ClF3O2S — CID 144657320

IUPAC5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C7H6ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h3-4H,1-2H2
InChIKeyCROUVUSIYGGMSZ-UHFFFAOYSA-N
MW246.64 g/mol
LogP2.72
Rot. Bonds1

About 5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride

5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 144657320) has the molecular formula C7H6ClF3O2S and a molecular weight of 246.64 g/mol. Its IUPAC name is 5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID144657320
Molecular FormulaC7H6ClF3O2S
Molecular Weight246.64 g/mol
Exact Mass245.97
IUPAC Name5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CCCC(C(F)(F)F)=C1
InChIInChI=1S/C7H6ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h3-4H,1-2H2
InChIKeyCROUVUSIYGGMSZ-UHFFFAOYSA-N
XLogP2.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.64
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride (CID 144657320) is 5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1=CCCC(C(F)(F)F)=C1.
What is the InChIKey of 5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is CROUVUSIYGGMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h3-4H,1-2H2.
What are the key properties of 5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 246.64 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 144657320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).