4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane

C12H16F2O4S — CID 88522660

IUPAC4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane
SMILESC.CCC(F)(F)C1OCc2ccc(cc2)S(=O)(=O)O1
InChIInChI=1S/C11H12F2O4S.CH4/c1-2-11(12,13)10-16-7-8-3-5-9(6-4-8)18(14,15)17-10;/h3-6,10H,2,7H2,1H3;1H4
InChIKeyAKLOYSVPBFTTAA-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.93
Rot. Bonds2

About 4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane

4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane (PubChem CID 88522660) has the molecular formula C12H16F2O4S and a molecular weight of 294.32 g/mol. Its IUPAC name is 4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane.

Molecular Properties

Compound Name4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane
PubChem CID88522660
Molecular FormulaC12H16F2O4S
Molecular Weight294.32 g/mol
Exact Mass294.07
IUPAC Name4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane
SMILESC.CCC(F)(F)C1OCc2ccc(cc2)S(=O)(=O)O1
InChIInChI=1S/C11H12F2O4S.CH4/c1-2-11(12,13)10-16-7-8-3-5-9(6-4-8)18(14,15)17-10;/h3-6,10H,2,7H2,1H3;1H4
InChIKeyAKLOYSVPBFTTAA-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane?
The IUPAC name of 4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane (CID 88522660) is 4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane.
What is the SMILES notation for 4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane?
The canonical SMILES for 4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane is C.CCC(F)(F)C1OCc2ccc(cc2)S(=O)(=O)O1.
What is the InChIKey of 4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane?
The InChIKey is AKLOYSVPBFTTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O4S.CH4/c1-2-11(12,13)10-16-7-8-3-5-9(6-4-8)18(14,15)17-10;/h3-6,10H,2,7H2,1H3;1H4.
What are the key properties of 4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane?
4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane has a molecular weight of 294.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoropropyl)-3,5-dioxa-2λ6-thiabicyclo[5.2.2]undeca-1(9),7,10-triene 2,2-dioxide;methane is sourced from PubChem (CID 88522660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).