(4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene

C8H11F3O2S — CID 71392115

IUPAC(4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene
SMILESC[C@@H]1CC=CC[C@H]1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c1-6-4-2-3-5-7(6)14(12,13)8(9,10)11/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1
InChIKeyBJSZNZBTWHPWRP-RNFRBKRXSA-N
MW228.23 g/mol
LogP2.28
Rot. Bonds1

About (4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene

(4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene (PubChem CID 71392115) has the molecular formula C8H11F3O2S and a molecular weight of 228.23 g/mol. Its IUPAC name is (4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene.

Molecular Properties

Compound Name(4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene
PubChem CID71392115
Molecular FormulaC8H11F3O2S
Molecular Weight228.23 g/mol
Exact Mass228.04
IUPAC Name(4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene
SMILESC[C@@H]1CC=CC[C@H]1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2S/c1-6-4-2-3-5-7(6)14(12,13)8(9,10)11/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1
InChIKeyBJSZNZBTWHPWRP-RNFRBKRXSA-N
XLogP2.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene?
The IUPAC name of (4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene (CID 71392115) is (4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene.
What is the SMILES notation for (4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene?
The canonical SMILES for (4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene is C[C@@H]1CC=CC[C@H]1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene?
The InChIKey is BJSZNZBTWHPWRP-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H11F3O2S/c1-6-4-2-3-5-7(6)14(12,13)8(9,10)11/h2-3,6-7H,4-5H2,1H3/t6-,7-/m1/s1.
What are the key properties of (4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene?
(4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene has a molecular weight of 228.23 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-methyl-5-(trifluoromethylsulfonyl)cyclohexene is sourced from PubChem (CID 71392115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).