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

C7H12ClF3O3S — CID 64999856

IUPAC2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride
SMILESCCC(COCC(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C7H12ClF3O3S/c1-2-6(4-15(8,12)13)3-14-5-7(9,10)11/h6H,2-5H2,1H3
InChIKeyDOZBENDNEVDQOR-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.16
Rot. Bonds6

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

2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride (PubChem CID 64999856) has the molecular formula C7H12ClF3O3S and a molecular weight of 268.68 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride
PubChem CID64999856
Molecular FormulaC7H12ClF3O3S
Molecular Weight268.68 g/mol
Exact Mass268.01
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride
SMILESCCC(COCC(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C7H12ClF3O3S/c1-2-6(4-15(8,12)13)3-14-5-7(9,10)11/h6H,2-5H2,1H3
InChIKeyDOZBENDNEVDQOR-UHFFFAOYSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride (CID 64999856) is 2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride is CCC(COCC(F)(F)F)CS(=O)(=O)Cl.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride?
The InChIKey is DOZBENDNEVDQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClF3O3S/c1-2-6(4-15(8,12)13)3-14-5-7(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride?
2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride has a molecular weight of 268.68 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride is sourced from PubChem (CID 64999856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).