3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride

C8H14ClF3O3S — CID 65012882

IUPAC3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride
SMILESCC(C)C(COCC(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C8H14ClF3O3S/c1-6(2)7(4-16(9,13)14)3-15-5-8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyYWFBLSBTIHRXAQ-UHFFFAOYSA-N
MW282.71 g/mol
LogP2.41
Rot. Bonds6

About 3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride

3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride (PubChem CID 65012882) has the molecular formula C8H14ClF3O3S and a molecular weight of 282.71 g/mol. Its IUPAC name is 3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride
PubChem CID65012882
Molecular FormulaC8H14ClF3O3S
Molecular Weight282.71 g/mol
Exact Mass282.03
IUPAC Name3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride
SMILESCC(C)C(COCC(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C8H14ClF3O3S/c1-6(2)7(4-16(9,13)14)3-15-5-8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyYWFBLSBTIHRXAQ-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.71
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride 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 3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride?
The IUPAC name of 3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride (CID 65012882) is 3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride.
What is the SMILES notation for 3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride?
The canonical SMILES for 3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride is CC(C)C(COCC(F)(F)F)CS(=O)(=O)Cl.
What is the InChIKey of 3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride?
The InChIKey is YWFBLSBTIHRXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClF3O3S/c1-6(2)7(4-16(9,13)14)3-15-5-8(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride?
3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride has a molecular weight of 282.71 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride is sourced from PubChem (CID 65012882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).