methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate

C14H23F3O5S2 — CID 89380494

IUPACmethyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CSC(C)(C)COS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C14H23F3O5S2/c1-12(2,9-22-24(19,20)14(15,16)17)23-10-13(11(18)21-3)7-5-4-6-8-13/h4-10H2,1-3H3
InChIKeyYIJPDPANIKCOBS-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.49
Rot. Bonds7

About methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate

methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate (PubChem CID 89380494) has the molecular formula C14H23F3O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
PubChem CID89380494
Molecular FormulaC14H23F3O5S2
Molecular Weight392.46 g/mol
Exact Mass392.09
IUPAC Namemethyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CSC(C)(C)COS(=O)(=O)C(F)(F)F)CCCCC1
InChIInChI=1S/C14H23F3O5S2/c1-12(2,9-22-24(19,20)14(15,16)17)23-10-13(11(18)21-3)7-5-4-6-8-13/h4-10H2,1-3H3
InChIKeyYIJPDPANIKCOBS-UHFFFAOYSA-N
XLogP3.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate 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 methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate (CID 89380494) is methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate is COC(=O)C1(CSC(C)(C)COS(=O)(=O)C(F)(F)F)CCCCC1.
What is the InChIKey of methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate?
The InChIKey is YIJPDPANIKCOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O5S2/c1-12(2,9-22-24(19,20)14(15,16)17)23-10-13(11(18)21-3)7-5-4-6-8-13/h4-10H2,1-3H3.
What are the key properties of methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate?
methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-methyl-1-(trifluoromethylsulfonyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 89380494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).