(5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene

C8H6F3O2S- — CID 177463190

IUPAC(5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene
SMILESO=S(=O)(/C=C1/C=CC=C[CH-]1)C(F)(F)F
InChIInChI=1S/C8H6F3O2S/c9-8(10,11)14(12,13)6-7-4-2-1-3-5-7/h1-6H/q-1
InChIKeyDSPAGGVPWBWMBP-UHFFFAOYSA-N
MW223.20 g/mol
LogP2.14
Rot. Bonds1

About (5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene

(5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene (PubChem CID 177463190) has the molecular formula C8H6F3O2S- and a molecular weight of 223.20 g/mol. Its IUPAC name is (5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene
PubChem CID177463190
Molecular FormulaC8H6F3O2S-
Molecular Weight223.20 g/mol
Exact Mass223.00
IUPAC Name(5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene
SMILESO=S(=O)(/C=C1/C=CC=C[CH-]1)C(F)(F)F
InChIInChI=1S/C8H6F3O2S/c9-8(10,11)14(12,13)6-7-4-2-1-3-5-7/h1-6H/q-1
InChIKeyDSPAGGVPWBWMBP-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene?
The IUPAC name of (5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene (CID 177463190) is (5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene.
What is the SMILES notation for (5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene?
The canonical SMILES for (5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene is O=S(=O)(/C=C1/C=CC=C[CH-]1)C(F)(F)F.
What is the InChIKey of (5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene?
The InChIKey is DSPAGGVPWBWMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3O2S/c9-8(10,11)14(12,13)6-7-4-2-1-3-5-7/h1-6H/q-1.
What are the key properties of (5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene?
(5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene has a molecular weight of 223.20 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(trifluoromethylsulfonylmethylidene)cyclohexa-1,3-diene is sourced from PubChem (CID 177463190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).