cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid

C16H26F6O7S4 — CID 162622143

IUPACcyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESO=C=C1CCCCC1[SH+]CC1CCCCC1.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.S
InChIInChI=1S/C14H22OS.2CHF3O3S.H2S/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12;2*2-1(3,4)8(5,6)7;/h12,14H,1-9,11H2;2*(H,5,6,7);1H2
InChIKeyNPGAWUAHEJVTTP-UHFFFAOYSA-N
MW572.63 g/mol
LogP3.64
Rot. Bonds3

About cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid

cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid (PubChem CID 162622143) has the molecular formula C16H26F6O7S4 and a molecular weight of 572.63 g/mol. Its IUPAC name is cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namecyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
PubChem CID162622143
Molecular FormulaC16H26F6O7S4
Molecular Weight572.63 g/mol
Exact Mass572.05
IUPAC Namecyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid
SMILESO=C=C1CCCCC1[SH+]CC1CCCCC1.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.S
InChIInChI=1S/C14H22OS.2CHF3O3S.H2S/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12;2*2-1(3,4)8(5,6)7;/h12,14H,1-9,11H2;2*(H,5,6,7);1H2
InChIKeyNPGAWUAHEJVTTP-UHFFFAOYSA-N
XLogP3.64
TPSA128.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexylethyl-(2-oxocyclohexyl)sulfanium;trifluoromethanesulfonate
CID 158802577
tris(cyclohexylmethyl-(2-oxocyclohexyl)sulfanium);trifluoride
CID 159306995
dicyclohexyl(methyl)sulfanium;trifluoromethanesulfonate
CID 19044031
manganese(2+);bis(trifluoromethanesulfonate);trifluoromethanesulfonic acid
CID 173305573
3-cyclohexyl-1,1-difluoro-2-oxopropane-1-sulfonate
CID 58100531
2-phosphanylcyclohexan-1-one;trifluoromethanesulfonic acid
CID 162622821
carbanide;bis(cyclopentane);bis(trifluoromethanesulfonic acid);vanadium(2+)
CID 162298003
CID 22460146
CID 22460146
2-cyclobutyl-1,1-difluoroethanesulfonic acid
CID 23082483
1-chloro-2-(cyclohexylmethyldisulfanyl)cyclohexane;trifluoromethanesulfonic acid
CID 175770726
but-3-enylcyclopentane;propane-2,2-diol;trifluoromethanesulfonic acid
CID 142318314
cyclopentylmethanesulfonic acid;hydrochloride
CID 174643777

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The IUPAC name of cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid (CID 162622143) is cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid.
What is the SMILES notation for cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The canonical SMILES for cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid is O=C=C1CCCCC1[SH+]CC1CCCCC1.O=S(=O)(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.S.
What is the InChIKey of cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
The InChIKey is NPGAWUAHEJVTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS.2CHF3O3S.H2S/c15-10-13-8-4-5-9-14(13)16-11-12-6-2-1-3-7-12;2*2-1(3,4)8(5,6)7;/h12,14H,1-9,11H2;2*(H,5,6,7);1H2.
What are the key properties of cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid?
cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid has a molecular weight of 572.63 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl-[2-(oxomethylidene)cyclohexyl]sulfanium;sulfane;trifluoromethanesulfonate;trifluoromethanesulfonic acid is sourced from PubChem (CID 162622143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).