4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride

C8H6ClF3O2S — CID 143384243

IUPAC4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC=C(C(F)(F)F)CC=C1
InChIInChI=1S/C8H6ClF3O2S/c9-15(13,14)7-3-1-2-6(4-5-7)8(10,11)12/h1,3-5H,2H2
InChIKeyZYJRIRJSHUMMCE-UHFFFAOYSA-N
MW258.65 g/mol
LogP2.89
Rot. Bonds1

About 4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride

4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride (PubChem CID 143384243) has the molecular formula C8H6ClF3O2S and a molecular weight of 258.65 g/mol. Its IUPAC name is 4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride
PubChem CID143384243
Molecular FormulaC8H6ClF3O2S
Molecular Weight258.65 g/mol
Exact Mass257.97
IUPAC Name4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC=C(C(F)(F)F)CC=C1
InChIInChI=1S/C8H6ClF3O2S/c9-15(13,14)7-3-1-2-6(4-5-7)8(10,11)12/h1,3-5H,2H2
InChIKeyZYJRIRJSHUMMCE-UHFFFAOYSA-N
XLogP2.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.65
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
CID 87084600
5-(Trifluoromethyl)cyclohepta-1,4,6-triene-1-sulfonic acid
CID 89346093
2,6-Difluorocyclohexa-1,3-diene-1-sulfonyl chloride
CID 123139507
1,6-Difluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 139641079
1,4-Difluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 139643842
4-(Trifluoromethyl)cyclohexa-1,3-diene-1-sulfonyl chloride
CID 143072813
(2E,4E)-5-(trifluoromethyl)hepta-2,4,6-triene-2-sulfonyl chloride
CID 143835645
(3Z)-5-(trifluoromethyl)hexa-1,3,5-triene-2-sulfonic acid
CID 144519544
(3E)-5-(trifluoromethyl)hexa-1,3,5-triene-3-sulfinyl chloride
CID 144657251
5-(Trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
CID 144657320
3-(Trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride
CID 146577682
1,3-Difluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 151409203

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride?
The IUPAC name of 4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride (CID 143384243) is 4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride.
What is the SMILES notation for 4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride?
The canonical SMILES for 4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride is O=S(=O)(Cl)C1=CC=C(C(F)(F)F)CC=C1.
What is the InChIKey of 4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride?
The InChIKey is ZYJRIRJSHUMMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O2S/c9-15(13,14)7-3-1-2-6(4-5-7)8(10,11)12/h1,3-5H,2H2.
What are the key properties of 4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride?
4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride has a molecular weight of 258.65 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-sulfonyl chloride is sourced from PubChem (CID 143384243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).