methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen

C29H54F4O11S3 — CID 160532305

IUPACmethane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen
SMILESC.C.COC(=O)C1(CSC(C)(C)CF)CCCCC1.COC(=O)C1(CSC(C)(C)COSOOC(F)(F)F)CCCCC1.O=O.O=O
InChIInChI=1S/C14H23F3O5S2.C13H23FO2S.2CH4.2O2/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;1-12(2,9-14)17-10-13(11(15)16-3)7-5-4-6-8-13;;;2*1-2/h4-10H2,1-3H3;4-10H2,1-3H3;2*1H4;;
InChIKeyQVRYRKKPRDVHIN-UHFFFAOYSA-N
MW750.93 g/mol
LogP9.67
Rot. Bonds14

About methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen

methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen (PubChem CID 160532305) has the molecular formula C29H54F4O11S3 and a molecular weight of 750.93 g/mol. Its IUPAC name is methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen.

Molecular Properties

Compound Namemethane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen
PubChem CID160532305
Molecular FormulaC29H54F4O11S3
Molecular Weight750.93 g/mol
Exact Mass750.28
IUPAC Namemethane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen
SMILESC.C.COC(=O)C1(CSC(C)(C)CF)CCCCC1.COC(=O)C1(CSC(C)(C)COSOOC(F)(F)F)CCCCC1.O=O.O=O
InChIInChI=1S/C14H23F3O5S2.C13H23FO2S.2CH4.2O2/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;1-12(2,9-14)17-10-13(11(15)16-3)7-5-4-6-8-13;;;2*1-2/h4-10H2,1-3H3;4-10H2,1-3H3;2*1H4;;
InChIKeyQVRYRKKPRDVHIN-UHFFFAOYSA-N
XLogP9.67
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.93
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen?
The IUPAC name of methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen (CID 160532305) is methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen.
What is the SMILES notation for methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen?
The canonical SMILES for methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen is C.C.COC(=O)C1(CSC(C)(C)CF)CCCCC1.COC(=O)C1(CSC(C)(C)COSOOC(F)(F)F)CCCCC1.O=O.O=O.
What is the InChIKey of methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen?
The InChIKey is QVRYRKKPRDVHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O5S2.C13H23FO2S.2CH4.2O2/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;1-12(2,9-14)17-10-13(11(15)16-3)7-5-4-6-8-13;;;2*1-2/h4-10H2,1-3H3;4-10H2,1-3H3;2*1H4;;.
What are the key properties of methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen?
methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen has a molecular weight of 750.93 g/mol, XLogP of 9.67, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 1-[(1-fluoro-2-methylpropan-2-yl)sulfanylmethyl]cyclohexane-1-carboxylate;methyl 1-[[2-methyl-1-(trifluoromethylperoxysulfanyloxy)propan-2-yl]sulfanylmethyl]cyclohexane-1-carboxylate;molecular oxygen is sourced from PubChem (CID 160532305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).