6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide

C11H11F3O3S — CID 571273

IUPAC6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
SMILESCCc1ccc2c(c1)S(=O)(=O)C(C(F)(F)F)CO2
InChIInChI=1S/C11H11F3O3S/c1-2-7-3-4-8-9(5-7)18(15,16)10(6-17-8)11(12,13)14/h3-5,10H,2,6H2,1H3
InChIKeyTUKAQDSFFFWSRA-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.35
Rot. Bonds1

About 6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide

6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide (PubChem CID 571273) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide.

Molecular Properties

Compound Name6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
PubChem CID571273
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
SMILESCCc1ccc2c(c1)S(=O)(=O)C(C(F)(F)F)CO2
InChIInChI=1S/C11H11F3O3S/c1-2-7-3-4-8-9(5-7)18(15,16)10(6-17-8)11(12,13)14/h3-5,10H,2,6H2,1H3
InChIKeyTUKAQDSFFFWSRA-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide 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 6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide?
The IUPAC name of 6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide (CID 571273) is 6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide.
What is the SMILES notation for 6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide?
The canonical SMILES for 6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide is CCc1ccc2c(c1)S(=O)(=O)C(C(F)(F)F)CO2.
What is the InChIKey of 6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide?
The InChIKey is TUKAQDSFFFWSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-2-7-3-4-8-9(5-7)18(15,16)10(6-17-8)11(12,13)14/h3-5,10H,2,6H2,1H3.
What are the key properties of 6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide?
6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide has a molecular weight of 280.27 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(trifluoromethyl)-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide is sourced from PubChem (CID 571273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).