N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide

C8H14F3NO4S2 — CID 163494699

IUPACN-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S1(=O)CCC(CCNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO4S2/c9-8(10,11)18(15,16)12-4-1-7-2-5-17(13,14)6-3-7/h7,12H,1-6H2
InChIKeyJQORFPXZALDZAZ-UHFFFAOYSA-N
MW309.33 g/mol
LogP0.64
Rot. Bonds4

About N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 163494699) has the molecular formula C8H14F3NO4S2 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID163494699
Molecular FormulaC8H14F3NO4S2
Molecular Weight309.33 g/mol
Exact Mass309.03
IUPAC NameN-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S1(=O)CCC(CCNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H14F3NO4S2/c9-8(10,11)18(15,16)12-4-1-7-2-5-17(13,14)6-3-7/h7,12H,1-6H2
InChIKeyJQORFPXZALDZAZ-UHFFFAOYSA-N
XLogP0.64
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide (CID 163494699) is N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide is O=S1(=O)CCC(CCNS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is JQORFPXZALDZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S2/c9-8(10,11)18(15,16)12-4-1-7-2-5-17(13,14)6-3-7/h7,12H,1-6H2.
What are the key properties of N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 309.33 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothian-4-yl)ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 163494699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).