[2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate

C15H18F3NO8S2 — CID 58240370

IUPAC[2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate
SMILESCC(=O)OC(CN(S(C)(=O)=O)S(=O)(=O)C(F)(F)F)C1(c2ccccc2)OCCO1
InChIInChI=1S/C15H18F3NO8S2/c1-11(20)27-13(10-19(28(2,21)22)29(23,24)15(16,17)18)14(25-8-9-26-14)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3
InChIKeyYTKUVBLSCHKRJS-UHFFFAOYSA-N
MW461.44 g/mol
LogP0.93
Rot. Bonds7

About [2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate

[2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate (PubChem CID 58240370) has the molecular formula C15H18F3NO8S2 and a molecular weight of 461.44 g/mol. Its IUPAC name is [2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate.

Molecular Properties

Compound Name[2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate
PubChem CID58240370
Molecular FormulaC15H18F3NO8S2
Molecular Weight461.44 g/mol
Exact Mass461.04
IUPAC Name[2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate
SMILESCC(=O)OC(CN(S(C)(=O)=O)S(=O)(=O)C(F)(F)F)C1(c2ccccc2)OCCO1
InChIInChI=1S/C15H18F3NO8S2/c1-11(20)27-13(10-19(28(2,21)22)29(23,24)15(16,17)18)14(25-8-9-26-14)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3
InChIKeyYTKUVBLSCHKRJS-UHFFFAOYSA-N
XLogP0.93
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate?
The IUPAC name of [2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate (CID 58240370) is [2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate.
What is the SMILES notation for [2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate?
The canonical SMILES for [2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate is CC(=O)OC(CN(S(C)(=O)=O)S(=O)(=O)C(F)(F)F)C1(c2ccccc2)OCCO1.
What is the InChIKey of [2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate?
The InChIKey is YTKUVBLSCHKRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO8S2/c1-11(20)27-13(10-19(28(2,21)22)29(23,24)15(16,17)18)14(25-8-9-26-14)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3.
What are the key properties of [2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate?
[2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate has a molecular weight of 461.44 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methylsulfonyl(trifluoromethylsulfonyl)amino]-1-(2-phenyl-1,3-dioxolan-2-yl)ethyl] acetate is sourced from PubChem (CID 58240370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).