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

C7H6ClF3O2S — CID 87084600

IUPAC3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC(C(F)(F)F)CC=C1
InChIInChI=1S/C7H6ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h1,3-5H,2H2
InChIKeyQAWFLGSNFLBKIW-UHFFFAOYSA-N
MW246.64 g/mol
LogP2.58
Rot. Bonds1

About 3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride

3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 87084600) has the molecular formula C7H6ClF3O2S and a molecular weight of 246.64 g/mol. Its IUPAC name is 3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID87084600
Molecular FormulaC7H6ClF3O2S
Molecular Weight246.64 g/mol
Exact Mass245.97
IUPAC Name3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC(C(F)(F)F)CC=C1
InChIInChI=1S/C7H6ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h1,3-5H,2H2
InChIKeyQAWFLGSNFLBKIW-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride (CID 87084600) is 3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1=CC(C(F)(F)F)CC=C1.
What is the InChIKey of 3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is QAWFLGSNFLBKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3O2S/c8-14(12,13)6-3-1-2-5(4-6)7(9,10)11/h1,3-5H,2H2.
What are the key properties of 3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 246.64 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 87084600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).