cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate

C13H23F3O4S2 — CID 18547412

IUPACcyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate
SMILESCC(C)C(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H23OS.CHF3O3S/c1-10(2)12(13)9-14(3)11-7-5-4-6-8-11;2-1(3,4)8(5,6)7/h10-11H,4-9H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyWGRQBCVRHFKSNQ-UHFFFAOYSA-M
MW364.45 g/mol
LogP2.84
Rot. Bonds4

About cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate

cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate (PubChem CID 18547412) has the molecular formula C13H23F3O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate
PubChem CID18547412
Molecular FormulaC13H23F3O4S2
Molecular Weight364.45 g/mol
Exact Mass364.10
IUPAC Namecyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate
SMILESCC(C)C(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H23OS.CHF3O3S/c1-10(2)12(13)9-14(3)11-7-5-4-6-8-11;2-1(3,4)8(5,6)7/h10-11H,4-9H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyWGRQBCVRHFKSNQ-UHFFFAOYSA-M
XLogP2.84
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate (CID 18547412) is cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate is CC(C)C(=O)C[S+](C)C1CCCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate?
The InChIKey is WGRQBCVRHFKSNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23OS.CHF3O3S/c1-10(2)12(13)9-14(3)11-7-5-4-6-8-11;2-1(3,4)8(5,6)7/h10-11H,4-9H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate?
cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate has a molecular weight of 364.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-methyl-(3-methyl-2-oxobutyl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).