2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride

C8H14ClF3O3S — CID 66274896

IUPAC2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride
SMILESCCC(COC(C)C(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C8H14ClF3O3S/c1-3-7(5-16(9,13)14)4-15-6(2)8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyZLHLIEHETYDJIL-UHFFFAOYSA-N
MW282.71 g/mol
LogP2.55
Rot. Bonds6

About 2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride

2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride (PubChem CID 66274896) has the molecular formula C8H14ClF3O3S and a molecular weight of 282.71 g/mol. Its IUPAC name is 2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride
PubChem CID66274896
Molecular FormulaC8H14ClF3O3S
Molecular Weight282.71 g/mol
Exact Mass282.03
IUPAC Name2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride
SMILESCCC(COC(C)C(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C8H14ClF3O3S/c1-3-7(5-16(9,13)14)4-15-6(2)8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyZLHLIEHETYDJIL-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride?
The IUPAC name of 2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride (CID 66274896) is 2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride.
What is the SMILES notation for 2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride?
The canonical SMILES for 2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride is CCC(COC(C)C(F)(F)F)CS(=O)(=O)Cl.
What is the InChIKey of 2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride?
The InChIKey is ZLHLIEHETYDJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClF3O3S/c1-3-7(5-16(9,13)14)4-15-6(2)8(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride?
2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride has a molecular weight of 282.71 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1-trifluoropropan-2-yloxymethyl)butane-1-sulfonyl chloride is sourced from PubChem (CID 66274896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).