1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate

C18H18F3NO4S — CID 10069620

IUPAC1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate
SMILESC[N+]1(C(c2ccccc2)c2ccccc2)CC(=O)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H18NO.CHF3O3S/c1-18(12-16(19)13-18)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;2-1(3,4)8(5,6)7/h2-11,17H,12-13H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeySGNFACFJPYUADY-UHFFFAOYSA-M
MW401.41 g/mol
LogP2.86
Rot. Bonds3

About 1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate

1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate (PubChem CID 10069620) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate
PubChem CID10069620
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate
SMILESC[N+]1(C(c2ccccc2)c2ccccc2)CC(=O)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H18NO.CHF3O3S/c1-18(12-16(19)13-18)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;2-1(3,4)8(5,6)7/h2-11,17H,12-13H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeySGNFACFJPYUADY-UHFFFAOYSA-M
XLogP2.86
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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 1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate?
The IUPAC name of 1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate (CID 10069620) is 1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate.
What is the SMILES notation for 1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate?
The canonical SMILES for 1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate is C[N+]1(C(c2ccccc2)c2ccccc2)CC(=O)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate?
The InChIKey is SGNFACFJPYUADY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18NO.CHF3O3S/c1-18(12-16(19)13-18)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15;2-1(3,4)8(5,6)7/h2-11,17H,12-13H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate?
1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate has a molecular weight of 401.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-1-methylazetidin-1-ium-3-one;trifluoromethanesulfonate is sourced from PubChem (CID 10069620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).