[(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

C12H24F3O4S2+ — CID 91495640

IUPAC[(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCC(C)C(=O)CS([OH+]S(=O)(=O)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C12H23F3O4S2/c1-8(2)11(16)7-20(9(3)4,10(5)6)19-21(17,18)12(13,14)15/h8-10H,7H2,1-6H3/p+1
InChIKeyUHWKULWKTNNJLK-UHFFFAOYSA-O
MW353.45 g/mol
LogP3.69
Rot. Bonds7

About [(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium

[(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (PubChem CID 91495640) has the molecular formula C12H24F3O4S2+ and a molecular weight of 353.45 g/mol. Its IUPAC name is [(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.

Molecular Properties

Compound Name[(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
PubChem CID91495640
Molecular FormulaC12H24F3O4S2+
Molecular Weight353.45 g/mol
Exact Mass353.11
IUPAC Name[(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
SMILESCC(C)C(=O)CS([OH+]S(=O)(=O)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C12H23F3O4S2/c1-8(2)11(16)7-20(9(3)4,10(5)6)19-21(17,18)12(13,14)15/h8-10H,7H2,1-6H3/p+1
InChIKeyUHWKULWKTNNJLK-UHFFFAOYSA-O
XLogP3.69
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The IUPAC name of [(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium (CID 91495640) is [(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium.
What is the SMILES notation for [(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The canonical SMILES for [(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is CC(C)C(=O)CS([OH+]S(=O)(=O)C(F)(F)F)(C(C)C)C(C)C.
What is the InChIKey of [(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
The InChIKey is UHWKULWKTNNJLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H23F3O4S2/c1-8(2)11(16)7-20(9(3)4,10(5)6)19-21(17,18)12(13,14)15/h8-10H,7H2,1-6H3/p+1.
What are the key properties of [(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium?
[(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium has a molecular weight of 353.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-2-oxobutyl)-di(propan-2-yl)-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium is sourced from PubChem (CID 91495640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).