2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate

C7H13F3O3S — CID 102532793

IUPAC2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate
SMILESCC(C)(C)COS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-6(2,3)4-13-14(11,12)5-7(8,9)10/h4-5H2,1-3H3
InChIKeyWQWGDQFECKBTJN-UHFFFAOYSA-N
MW234.24 g/mol
LogP1.94
Rot. Bonds3

About 2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate

2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate (PubChem CID 102532793) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate
PubChem CID102532793
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate
SMILESCC(C)(C)COS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-6(2,3)4-13-14(11,12)5-7(8,9)10/h4-5H2,1-3H3
InChIKeyWQWGDQFECKBTJN-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,3-Trifluoro-2-(methoxymethyl)propane-1-sulfonyl chloride
CID 170915267
2,2,2-trifluoroethyl (R)-2-methylpropane-2-sulfinate
CID 42598316
2,2,2-Trifluoroethyl ester ethanesulfonic acid
CID 148098
Ethanesulfonic acid, 2,2,2-trifluoro-, ethyl ester
CID 10535734
Trifluoromethanesulfonic acid 3-[[(2,2-dimethylpropyl)oxy]sulfonyl]propyl ester
CID 10854774
2,2-Dimethylpropyl trifluoromethanesulfonate
CID 15696281
1,1,1,3,3,3-Hexafluoropropan-2-yl butane-2-sulfonate
CID 20811119
2,2,2-Trifluoroethyl butane-2-sulfonate
CID 20811121
Butyl 2,2,2-trifluoroethane-1-sulfonate
CID 21340313
2-Butylsulfonyloxy-1,1-difluoroethanesulfonate
CID 57676867
(2,2-Difluoro-2-methoxysulfonylethyl) propane-2-sulfonate
CID 57968467
2,2,2-Trifluoroethyl butane-1-sulfonate
CID 85621558

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate (CID 102532793) is 2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate is CC(C)(C)COS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate?
The InChIKey is WQWGDQFECKBTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-6(2,3)4-13-14(11,12)5-7(8,9)10/h4-5H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate?
2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate has a molecular weight of 234.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 102532793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).