3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

C15H14F4O2S — CID 171973687

IUPAC3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(c3cc(F)cc(C(F)(F)F)c3)CC1CCC2
InChIInChI=1S/C15H14F4O2S/c16-12-5-9(4-11(8-12)15(17,18)19)10-6-13-2-1-3-14(7-10)22(13,20)21/h4-6,8,13-14H,1-3,7H2
InChIKeyMHONMYXFKGYBGQ-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.97
Rot. Bonds1

About 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (PubChem CID 171973687) has the molecular formula C15H14F4O2S and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.

Molecular Properties

Compound Name3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
PubChem CID171973687
Molecular FormulaC15H14F4O2S
Molecular Weight334.33 g/mol
Exact Mass334.07
IUPAC Name3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(c3cc(F)cc(C(F)(F)F)c3)CC1CCC2
InChIInChI=1S/C15H14F4O2S/c16-12-5-9(4-11(8-12)15(17,18)19)10-6-13-2-1-3-14(7-10)22(13,20)21/h4-6,8,13-14H,1-3,7H2
InChIKeyMHONMYXFKGYBGQ-UHFFFAOYSA-N
XLogP3.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (CID 171973687) is 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.
What is the SMILES notation for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The canonical SMILES for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is O=S1(=O)C2C=C(c3cc(F)cc(C(F)(F)F)c3)CC1CCC2.
What is the InChIKey of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The InChIKey is MHONMYXFKGYBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4O2S/c16-12-5-9(4-11(8-12)15(17,18)19)10-6-13-2-1-3-14(7-10)22(13,20)21/h4-6,8,13-14H,1-3,7H2.
What are the key properties of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide has a molecular weight of 334.33 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is sourced from PubChem (CID 171973687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).