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

C8H14ClF3O3S — CID 65012600

IUPAC2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride
SMILESCCCC(COCC(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C8H14ClF3O3S/c1-2-3-7(5-16(9,13)14)4-15-6-8(10,11)12/h7H,2-6H2,1H3
InChIKeyWQHKXVRUFOMYJV-UHFFFAOYSA-N
MW282.71 g/mol
LogP2.55
Rot. Bonds7

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

2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride (PubChem CID 65012600) has the molecular formula C8H14ClF3O3S and a molecular weight of 282.71 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride
PubChem CID65012600
Molecular FormulaC8H14ClF3O3S
Molecular Weight282.71 g/mol
Exact Mass282.03
IUPAC Name2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride
SMILESCCCC(COCC(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C8H14ClF3O3S/c1-2-3-7(5-16(9,13)14)4-15-6-8(10,11)12/h7H,2-6H2,1H3
InChIKeyWQHKXVRUFOMYJV-UHFFFAOYSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride?
The IUPAC name of 2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride (CID 65012600) is 2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride?
The canonical SMILES for 2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride is CCCC(COCC(F)(F)F)CS(=O)(=O)Cl.
What is the InChIKey of 2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride?
The InChIKey is WQHKXVRUFOMYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClF3O3S/c1-2-3-7(5-16(9,13)14)4-15-6-8(10,11)12/h7H,2-6H2,1H3.
What are the key properties of 2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride?
2-(2,2,2-trifluoroethoxymethyl)pentane-1-sulfonyl chloride has a molecular weight of 282.71 g/mol, XLogP of 2.55, 7 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)pentane-1-sulfonyl chloride is sourced from PubChem (CID 65012600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).