1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene

C11H16F2O2S — CID 162558149

IUPAC1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene
SMILESCC1=C(C(C)(F)F)C(CS(C)(=O)=O)CC=C1
InChIInChI=1S/C11H16F2O2S/c1-8-5-4-6-9(7-16(3,14)15)10(8)11(2,12)13/h4-5,9H,6-7H2,1-3H3
InChIKeyJUPCYVXIRCTXJC-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.58
Rot. Bonds3

About 1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene

1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene (PubChem CID 162558149) has the molecular formula C11H16F2O2S and a molecular weight of 250.31 g/mol. Its IUPAC name is 1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene
PubChem CID162558149
Molecular FormulaC11H16F2O2S
Molecular Weight250.31 g/mol
Exact Mass250.08
IUPAC Name1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene
SMILESCC1=C(C(C)(F)F)C(CS(C)(=O)=O)CC=C1
InChIInChI=1S/C11H16F2O2S/c1-8-5-4-6-9(7-16(3,14)15)10(8)11(2,12)13/h4-5,9H,6-7H2,1-3H3
InChIKeyJUPCYVXIRCTXJC-UHFFFAOYSA-N
XLogP2.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene (CID 162558149) is 1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene is CC1=C(C(C)(F)F)C(CS(C)(=O)=O)CC=C1.
What is the InChIKey of 1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene?
The InChIKey is JUPCYVXIRCTXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2O2S/c1-8-5-4-6-9(7-16(3,14)15)10(8)11(2,12)13/h4-5,9H,6-7H2,1-3H3.
What are the key properties of 1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene?
1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene has a molecular weight of 250.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethyl)-2-methyl-6-(methylsulfonylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 162558149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).