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

C8H8ClF3O2S — CID 175983749

IUPAC4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
SMILESCC1(C(F)(F)F)C=CC(S(=O)(=O)Cl)=CC1
InChIInChI=1S/C8H8ClF3O2S/c1-7(8(10,11)12)4-2-6(3-5-7)15(9,13)14/h2-4H,5H2,1H3
InChIKeyBCAYDKKOQSZXJW-UHFFFAOYSA-N
MW260.66 g/mol
LogP2.97
Rot. Bonds1

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

4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride (PubChem CID 175983749) has the molecular formula C8H8ClF3O2S and a molecular weight of 260.66 g/mol. Its IUPAC name is 4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
PubChem CID175983749
Molecular FormulaC8H8ClF3O2S
Molecular Weight260.66 g/mol
Exact Mass259.99
IUPAC Name4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
SMILESCC1(C(F)(F)F)C=CC(S(=O)(=O)Cl)=CC1
InChIInChI=1S/C8H8ClF3O2S/c1-7(8(10,11)12)4-2-6(3-5-7)15(9,13)14/h2-4H,5H2,1H3
InChIKeyBCAYDKKOQSZXJW-UHFFFAOYSA-N
XLogP2.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.66
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
The IUPAC name of 4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride (CID 175983749) is 4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride.
What is the SMILES notation for 4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
The canonical SMILES for 4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride is CC1(C(F)(F)F)C=CC(S(=O)(=O)Cl)=CC1.
What is the InChIKey of 4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
The InChIKey is BCAYDKKOQSZXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3O2S/c1-7(8(10,11)12)4-2-6(3-5-7)15(9,13)14/h2-4H,5H2,1H3.
What are the key properties of 4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride?
4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride has a molecular weight of 260.66 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride is sourced from PubChem (CID 175983749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).