4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride

C7H5Cl2F3O2S — CID 87151120

IUPAC4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CCC(Cl)(C(F)(F)F)C=C1
InChIInChI=1S/C7H5Cl2F3O2S/c8-6(7(10,11)12)3-1-5(2-4-6)15(9,13)14/h1-3H,4H2
InChIKeyVLHHPWDYJGTJSU-UHFFFAOYSA-N
MW281.08 g/mol
LogP2.94
Rot. Bonds1

About 4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride

4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 87151120) has the molecular formula C7H5Cl2F3O2S and a molecular weight of 281.08 g/mol. Its IUPAC name is 4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID87151120
Molecular FormulaC7H5Cl2F3O2S
Molecular Weight281.08 g/mol
Exact Mass279.93
IUPAC Name4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CCC(Cl)(C(F)(F)F)C=C1
InChIInChI=1S/C7H5Cl2F3O2S/c8-6(7(10,11)12)3-1-5(2-4-6)15(9,13)14/h1-3H,4H2
InChIKeyVLHHPWDYJGTJSU-UHFFFAOYSA-N
XLogP2.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.08
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride (CID 87151120) is 4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1=CCC(Cl)(C(F)(F)F)C=C1.
What is the InChIKey of 4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is VLHHPWDYJGTJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2F3O2S/c8-6(7(10,11)12)3-1-5(2-4-6)15(9,13)14/h1-3H,4H2.
What are the key properties of 4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 281.08 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 87151120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).