2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate

C11H21F3O4S2 — CID 18547477

IUPAC2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
SMILESCCC(=O)C[S+](C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H21OS.CHF3O3S/c1-6-10(11)7-12(8(2)3)9(4)5;2-1(3,4)8(5,6)7/h8-9H,6-7H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyFQKFOPLHJBZDRH-UHFFFAOYSA-M
MW338.41 g/mol
LogP2.45
Rot. Bonds5

About 2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate

2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate (PubChem CID 18547477) has the molecular formula C11H21F3O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
PubChem CID18547477
Molecular FormulaC11H21F3O4S2
Molecular Weight338.41 g/mol
Exact Mass338.08
IUPAC Name2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate
SMILESCCC(=O)C[S+](C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H21OS.CHF3O3S/c1-6-10(11)7-12(8(2)3)9(4)5;2-1(3,4)8(5,6)7/h8-9H,6-7H2,1-5H3;(H,5,6,7)/q+1;/p-1
InChIKeyFQKFOPLHJBZDRH-UHFFFAOYSA-M
XLogP2.45
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.45
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 2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
The IUPAC name of 2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate (CID 18547477) is 2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for 2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
The canonical SMILES for 2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate is CCC(=O)C[S+](C(C)C)C(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
The InChIKey is FQKFOPLHJBZDRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H21OS.CHF3O3S/c1-6-10(11)7-12(8(2)3)9(4)5;2-1(3,4)8(5,6)7/h8-9H,6-7H2,1-5H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate?
2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate has a molecular weight of 338.41 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutyl-di(propan-2-yl)sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18547477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).