1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide

C13H13F6NO6S2 — CID 58240376

IUPAC1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO6S2/c14-12(15,16)27(21,22)20(28(23,24)13(17,18)19)7-6-11(25-8-9-26-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyCVHFOGDSDMVBLF-UHFFFAOYSA-N
MW457.37 g/mol
LogP2.28
Rot. Bonds6

About 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 58240376) has the molecular formula C13H13F6NO6S2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID58240376
Molecular FormulaC13H13F6NO6S2
Molecular Weight457.37 g/mol
Exact Mass457.01
IUPAC Name1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO6S2/c14-12(15,16)27(21,22)20(28(23,24)13(17,18)19)7-6-11(25-8-9-26-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKeyCVHFOGDSDMVBLF-UHFFFAOYSA-N
XLogP2.28
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 58240376) is 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide is O=S(=O)(N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is CVHFOGDSDMVBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO6S2/c14-12(15,16)27(21,22)20(28(23,24)13(17,18)19)7-6-11(25-8-9-26-11)10-4-2-1-3-5-10/h1-5H,6-9H2.
What are the key properties of 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 457.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 58240376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).