5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene

C11H15F3O2S — CID 71156549

IUPAC5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)C1=C(C(F)(F)F)CC(S(C)(=O)=O)C=C1
InChIInChI=1S/C11H15F3O2S/c1-7(2)9-5-4-8(17(3,15)16)6-10(9)11(12,13)14/h4-5,7-8H,6H2,1-3H3
InChIKeyUEZVZZOEXPDDJD-UHFFFAOYSA-N
MW268.30 g/mol
LogP2.87
Rot. Bonds2

About 5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene

5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 71156549) has the molecular formula C11H15F3O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is 5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID71156549
Molecular FormulaC11H15F3O2S
Molecular Weight268.30 g/mol
Exact Mass268.07
IUPAC Name5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCC(C)C1=C(C(F)(F)F)CC(S(C)(=O)=O)C=C1
InChIInChI=1S/C11H15F3O2S/c1-7(2)9-5-4-8(17(3,15)16)6-10(9)11(12,13)14/h4-5,7-8H,6H2,1-3H3
InChIKeyUEZVZZOEXPDDJD-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 71156549) is 5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene is CC(C)C1=C(C(F)(F)F)CC(S(C)(=O)=O)C=C1.
What is the InChIKey of 5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is UEZVZZOEXPDDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O2S/c1-7(2)9-5-4-8(17(3,15)16)6-10(9)11(12,13)14/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene?
5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 268.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-propan-2-yl-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 71156549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).