6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride

C7H5Cl2F3O2S — CID 152536184

IUPAC6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1C=CC=CC1(Cl)C(F)(F)F
InChIInChI=1S/C7H5Cl2F3O2S/c8-6(7(10,11)12)4-2-1-3-5(6)15(9,13)14/h1-5H
InChIKeyYKOUWDYVJZTHTL-UHFFFAOYSA-N
MW281.08 g/mol
LogP2.59
Rot. Bonds1

About 6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride

6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride (PubChem CID 152536184) has the molecular formula C7H5Cl2F3O2S and a molecular weight of 281.08 g/mol. Its IUPAC name is 6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride
PubChem CID152536184
Molecular FormulaC7H5Cl2F3O2S
Molecular Weight281.08 g/mol
Exact Mass279.93
IUPAC Name6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1C=CC=CC1(Cl)C(F)(F)F
InChIInChI=1S/C7H5Cl2F3O2S/c8-6(7(10,11)12)4-2-1-3-5(6)15(9,13)14/h1-5H
InChIKeyYKOUWDYVJZTHTL-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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 6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride?
The IUPAC name of 6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride (CID 152536184) is 6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride.
What is the SMILES notation for 6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride?
The canonical SMILES for 6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1C=CC=CC1(Cl)C(F)(F)F.
What is the InChIKey of 6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride?
The InChIKey is YKOUWDYVJZTHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2F3O2S/c8-6(7(10,11)12)4-2-1-3-5(6)15(9,13)14/h1-5H.
What are the key properties of 6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride?
6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride has a molecular weight of 281.08 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-(trifluoromethyl)cyclohexa-2,4-diene-1-sulfonyl chloride is sourced from PubChem (CID 152536184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).