3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

C16H17F3O2S — CID 171973710

IUPAC3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(Cc3ccc(C(F)(F)F)cc3)CC1CCC2
InChIInChI=1S/C16H17F3O2S/c17-16(18,19)13-6-4-11(5-7-13)8-12-9-14-2-1-3-15(10-12)22(14,20)21/h4-7,9,14-15H,1-3,8,10H2
InChIKeyMIMUQNBABUSZFT-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.91
Rot. Bonds2

About 3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide

3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (PubChem CID 171973710) has the molecular formula C16H17F3O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
PubChem CID171973710
Molecular FormulaC16H17F3O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
SMILESO=S1(=O)C2C=C(Cc3ccc(C(F)(F)F)cc3)CC1CCC2
InChIInChI=1S/C16H17F3O2S/c17-16(18,19)13-6-4-11(5-7-13)8-12-9-14-2-1-3-15(10-12)22(14,20)21/h4-7,9,14-15H,1-3,8,10H2
InChIKeyMIMUQNBABUSZFT-UHFFFAOYSA-N
XLogP3.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide (CID 171973710) is 3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is O=S1(=O)C2C=C(Cc3ccc(C(F)(F)F)cc3)CC1CCC2.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
The InChIKey is MIMUQNBABUSZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O2S/c17-16(18,19)13-6-4-11(5-7-13)8-12-9-14-2-1-3-15(10-12)22(14,20)21/h4-7,9,14-15H,1-3,8,10H2.
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide?
3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide has a molecular weight of 330.37 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenyl]methyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide is sourced from PubChem (CID 171973710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).