(1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene

C12H16F2O2S — CID 10978274

IUPAC(1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene
SMILESCCCS(=O)(=O)C1=C(C(F)F)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C12H16F2O2S/c1-2-7-17(15,16)11-9-5-3-8(4-6-9)10(11)12(13)14/h3,5,8-9,12H,2,4,6-7H2,1H3/t8-,9+/m1/s1
InChIKeyAHXKAGARQWFVTL-BDAKNGLRSA-N
MW262.32 g/mol
LogP2.93
Rot. Bonds4

About (1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene

(1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene (PubChem CID 10978274) has the molecular formula C12H16F2O2S and a molecular weight of 262.32 g/mol. Its IUPAC name is (1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name(1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene
PubChem CID10978274
Molecular FormulaC12H16F2O2S
Molecular Weight262.32 g/mol
Exact Mass262.08
IUPAC Name(1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene
SMILESCCCS(=O)(=O)C1=C(C(F)F)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C12H16F2O2S/c1-2-7-17(15,16)11-9-5-3-8(4-6-9)10(11)12(13)14/h3,5,8-9,12H,2,4,6-7H2,1H3/t8-,9+/m1/s1
InChIKeyAHXKAGARQWFVTL-BDAKNGLRSA-N
XLogP2.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.93
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 (1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of (1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene (CID 10978274) is (1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for (1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for (1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene is CCCS(=O)(=O)C1=C(C(F)F)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene?
The InChIKey is AHXKAGARQWFVTL-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H16F2O2S/c1-2-7-17(15,16)11-9-5-3-8(4-6-9)10(11)12(13)14/h3,5,8-9,12H,2,4,6-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of (1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene?
(1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene has a molecular weight of 262.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-(difluoromethyl)-3-propylsulfonylbicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 10978274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).