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

C9H16ClF3O3S — CID 65015159

IUPAC3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride
SMILESCC(C)(C)C(COCC(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C9H16ClF3O3S/c1-8(2,3)7(5-17(10,14)15)4-16-6-9(11,12)13/h7H,4-6H2,1-3H3
InChIKeyCIUMOTGYBCZKNC-UHFFFAOYSA-N
MW296.74 g/mol
LogP2.80
Rot. Bonds5

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

3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride (PubChem CID 65015159) has the molecular formula C9H16ClF3O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is 3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride.

Molecular Properties

Compound Name3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride
PubChem CID65015159
Molecular FormulaC9H16ClF3O3S
Molecular Weight296.74 g/mol
Exact Mass296.05
IUPAC Name3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride
SMILESCC(C)(C)C(COCC(F)(F)F)CS(=O)(=O)Cl
InChIInChI=1S/C9H16ClF3O3S/c1-8(2,3)7(5-17(10,14)15)4-16-6-9(11,12)13/h7H,4-6H2,1-3H3
InChIKeyCIUMOTGYBCZKNC-UHFFFAOYSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride?
The IUPAC name of 3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride (CID 65015159) is 3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride.
What is the SMILES notation for 3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride?
The canonical SMILES for 3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride is CC(C)(C)C(COCC(F)(F)F)CS(=O)(=O)Cl.
What is the InChIKey of 3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride?
The InChIKey is CIUMOTGYBCZKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF3O3S/c1-8(2,3)7(5-17(10,14)15)4-16-6-9(11,12)13/h7H,4-6H2,1-3H3.
What are the key properties of 3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride?
3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride has a molecular weight of 296.74 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(2,2,2-trifluoroethoxymethyl)butane-1-sulfonyl chloride is sourced from PubChem (CID 65015159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).