4-tert-butylsulfonyl-1,1,1-trifluorobutane

C8H15F3O2S — CID 88964384

IUPAC4-tert-butylsulfonyl-1,1,1-trifluorobutane
SMILESCC(C)(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H15F3O2S/c1-7(2,3)14(12,13)6-4-5-8(9,10)11/h4-6H2,1-3H3
InChIKeyZUXQZRQGCMXXHR-UHFFFAOYSA-N
MW232.27 g/mol
LogP2.54
Rot. Bonds3

About 4-tert-butylsulfonyl-1,1,1-trifluorobutane

4-tert-butylsulfonyl-1,1,1-trifluorobutane (PubChem CID 88964384) has the molecular formula C8H15F3O2S and a molecular weight of 232.27 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-1,1,1-trifluorobutane.

Molecular Properties

Compound Name4-tert-butylsulfonyl-1,1,1-trifluorobutane
PubChem CID88964384
Molecular FormulaC8H15F3O2S
Molecular Weight232.27 g/mol
Exact Mass232.07
IUPAC Name4-tert-butylsulfonyl-1,1,1-trifluorobutane
SMILESCC(C)(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C8H15F3O2S/c1-7(2,3)14(12,13)6-4-5-8(9,10)11/h4-6H2,1-3H3
InChIKeyZUXQZRQGCMXXHR-UHFFFAOYSA-N
XLogP2.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-tert-butylsulfonyl-1,1,1-trifluorobutane 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 4-tert-butylsulfonyl-1,1,1-trifluorobutane?
The IUPAC name of 4-tert-butylsulfonyl-1,1,1-trifluorobutane (CID 88964384) is 4-tert-butylsulfonyl-1,1,1-trifluorobutane.
What is the SMILES notation for 4-tert-butylsulfonyl-1,1,1-trifluorobutane?
The canonical SMILES for 4-tert-butylsulfonyl-1,1,1-trifluorobutane is CC(C)(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4-tert-butylsulfonyl-1,1,1-trifluorobutane?
The InChIKey is ZUXQZRQGCMXXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O2S/c1-7(2,3)14(12,13)6-4-5-8(9,10)11/h4-6H2,1-3H3.
What are the key properties of 4-tert-butylsulfonyl-1,1,1-trifluorobutane?
4-tert-butylsulfonyl-1,1,1-trifluorobutane has a molecular weight of 232.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-1,1,1-trifluorobutane is sourced from PubChem (CID 88964384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).