5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene

C18H18F8O2S — CID 175262907

IUPAC5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene
SMILESO=S(=O)(CC1C=CC=CC1(F)CC(F)(F)F)CC1C=CC=CC1(F)CC(F)(F)F
InChIInChI=1S/C18H18F8O2S/c19-15(11-17(21,22)23)7-3-1-5-13(15)9-29(27,28)10-14-6-2-4-8-16(14,20)12-18(24,25)26/h1-8,13-14H,9-12H2
InChIKeyIEMXIGKZDURNFP-UHFFFAOYSA-N
MW450.39 g/mol
LogP5.21
Rot. Bonds6

About 5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene

5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene (PubChem CID 175262907) has the molecular formula C18H18F8O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is 5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene
PubChem CID175262907
Molecular FormulaC18H18F8O2S
Molecular Weight450.39 g/mol
Exact Mass450.09
IUPAC Name5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene
SMILESO=S(=O)(CC1C=CC=CC1(F)CC(F)(F)F)CC1C=CC=CC1(F)CC(F)(F)F
InChIInChI=1S/C18H18F8O2S/c19-15(11-17(21,22)23)7-3-1-5-13(15)9-29(27,28)10-14-6-2-4-8-16(14,20)12-18(24,25)26/h1-8,13-14H,9-12H2
InChIKeyIEMXIGKZDURNFP-UHFFFAOYSA-N
XLogP5.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene (CID 175262907) is 5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene is O=S(=O)(CC1C=CC=CC1(F)CC(F)(F)F)CC1C=CC=CC1(F)CC(F)(F)F.
What is the InChIKey of 5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene?
The InChIKey is IEMXIGKZDURNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F8O2S/c19-15(11-17(21,22)23)7-3-1-5-13(15)9-29(27,28)10-14-6-2-4-8-16(14,20)12-18(24,25)26/h1-8,13-14H,9-12H2.
What are the key properties of 5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene?
5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene has a molecular weight of 450.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[[6-fluoro-6-(2,2,2-trifluoroethyl)cyclohexa-2,4-dien-1-yl]methylsulfonylmethyl]-5-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 175262907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).