3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene

C9H7F3O2S — CID 101004133

IUPAC3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene
SMILESC=c1ccc(=CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O2S/c1-7-2-4-8(5-3-7)6-15(13,14)9(10,11)12/h2-6H,1H2
InChIKeyOVYMJMNWAAGKCT-UHFFFAOYSA-N
MW236.21 g/mol
LogP0.77
Rot. Bonds1

About 3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene

3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene (PubChem CID 101004133) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is 3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene
PubChem CID101004133
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC Name3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene
SMILESC=c1ccc(=CS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O2S/c1-7-2-4-8(5-3-7)6-15(13,14)9(10,11)12/h2-6H,1H2
InChIKeyOVYMJMNWAAGKCT-UHFFFAOYSA-N
XLogP0.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene?
The IUPAC name of 3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene (CID 101004133) is 3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene.
What is the SMILES notation for 3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene?
The canonical SMILES for 3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene is C=c1ccc(=CS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene?
The InChIKey is OVYMJMNWAAGKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S/c1-7-2-4-8(5-3-7)6-15(13,14)9(10,11)12/h2-6H,1H2.
What are the key properties of 3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene?
3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene has a molecular weight of 236.21 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-6-(trifluoromethylsulfonylmethylidene)cyclohexa-1,4-diene is sourced from PubChem (CID 101004133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).