5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane

C13H16F2O2S — CID 69315127

IUPAC5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane
SMILESC.O=S(=O)(C1(F)C=CC=CC1)C1(F)C=CC=CC1
InChIInChI=1S/C12H12F2O2S.CH4/c13-11(7-3-1-4-8-11)17(15,16)12(14)9-5-2-6-10-12;/h1-7,9H,8,10H2;1H4
InChIKeyYPJZQPYQXXSVGZ-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.40
Rot. Bonds2

About 5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane

5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane (PubChem CID 69315127) has the molecular formula C13H16F2O2S and a molecular weight of 274.33 g/mol. Its IUPAC name is 5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane.

Molecular Properties

Compound Name5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane
PubChem CID69315127
Molecular FormulaC13H16F2O2S
Molecular Weight274.33 g/mol
Exact Mass274.08
IUPAC Name5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane
SMILESC.O=S(=O)(C1(F)C=CC=CC1)C1(F)C=CC=CC1
InChIInChI=1S/C12H12F2O2S.CH4/c13-11(7-3-1-4-8-11)17(15,16)12(14)9-5-2-6-10-12;/h1-7,9H,8,10H2;1H4
InChIKeyYPJZQPYQXXSVGZ-UHFFFAOYSA-N
XLogP3.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane?
The IUPAC name of 5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane (CID 69315127) is 5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane.
What is the SMILES notation for 5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane?
The canonical SMILES for 5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane is C.O=S(=O)(C1(F)C=CC=CC1)C1(F)C=CC=CC1.
What is the InChIKey of 5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane?
The InChIKey is YPJZQPYQXXSVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2S.CH4/c13-11(7-3-1-4-8-11)17(15,16)12(14)9-5-2-6-10-12;/h1-7,9H,8,10H2;1H4.
What are the key properties of 5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane?
5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane has a molecular weight of 274.33 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5-(1-fluorocyclohexa-2,4-dien-1-yl)sulfonylcyclohexa-1,3-diene;methane is sourced from PubChem (CID 69315127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).