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

C14H23F3O5S2 — CID 58815119

IUPACmethyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CSC(C)(C)COSOOC(F)(F)F)CCCCC1
InChIInChI=1S/C14H23F3O5S2/c1-12(2,9-20-24-22-21-14(15,16)17)23-10-13(11(18)19-3)7-5-4-6-8-13/h4-10H2,1-3H3
InChIKeyHQVHYNSRDSFKGT-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.67
Rot. Bonds9

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

methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate (PubChem CID 58815119) has the molecular formula C14H23F3O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
PubChem CID58815119
Molecular FormulaC14H23F3O5S2
Molecular Weight392.46 g/mol
Exact Mass392.09
IUPAC Namemethyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(CSC(C)(C)COSOOC(F)(F)F)CCCCC1
InChIInChI=1S/C14H23F3O5S2/c1-12(2,9-20-24-22-21-14(15,16)17)23-10-13(11(18)19-3)7-5-4-6-8-13/h4-10H2,1-3H3
InChIKeyHQVHYNSRDSFKGT-UHFFFAOYSA-N
XLogP4.67
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

CID 58814825
CID 58814825
CID 58814859
CID 58814859
CID 58815103
CID 58815103
CID 89380494
CID 89380494
CID 117754912
CID 117754912
CID 143106081
CID 143106081
CID 157732053
CID 157732053
CID 157958589
CID 157958589
CID 160532305
CID 160532305
CID 84804268
CID 84804268
CID 165979266
CID 165979266
CID 58519742
CID 58519742

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate (CID 58815119) is methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate is COC(=O)C1(CSC(C)(C)COSOOC(F)(F)F)CCCCC1.
What is the InChIKey of methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate?
The InChIKey is HQVHYNSRDSFKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O5S2/c1-12(2,9-20-24-22-21-14(15,16)17)23-10-13(11(18)19-3)7-5-4-6-8-13/h4-10H2,1-3H3.
What are the key properties of methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate?
methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 58815119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).