3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate

C7H13F3O3S — CID 89440088

IUPAC3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate
SMILESCC(C)C(C)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-5(2)6(3)13-14(11,12)4-7(8,9)10/h5-6H,4H2,1-3H3
InChIKeyPJFSJJQPQWXBSQ-UHFFFAOYSA-N
MW234.24 g/mol
LogP1.94
Rot. Bonds4

About 3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate

3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate (PubChem CID 89440088) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is 3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Name3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate
PubChem CID89440088
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate
SMILESCC(C)C(C)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-5(2)6(3)13-14(11,12)4-7(8,9)10/h5-6H,4H2,1-3H3
InChIKeyPJFSJJQPQWXBSQ-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Related Compounds

3,3,3-Trifluoro-2-(methoxymethyl)propane-1-sulfonyl chloride
CID 170915267
Propan-2-yl 1,1-difluoroethanesulfonate
CID 134896563
1,1,1,3,3,3-Hexafluoropropan-2-yl butane-2-sulfonate
CID 20811119
2,2,2-Trifluoroethyl butane-2-sulfonate
CID 20811121
2,2,2-Trifluoroethyl butane-1-sulfonate
CID 85621558
3,3,3-Trifluoropropyl ethanesulfonate
CID 87623519
1,1,1,3,3,3-Hexafluoropropan-2-yl ethanesulfonate
CID 87624305
1-Fluoropropan-2-yl ethanesulfonate
CID 87625516
(2,2-Difluorocyclopropyl) ethanesulfonate
CID 88438648
3-Methyl-2-butyl Trifluoromethanesulfonate
CID 89440805
2,2-Dimethylpropyl 2,2,2-trifluoroethanesulfonate
CID 102532793
Ethyl [2-(trifluoromethyl)cyclopropyl]methanesulfonate
CID 139416351

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of 3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate (CID 89440088) is 3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for 3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for 3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate is CC(C)C(C)OS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate?
The InChIKey is PJFSJJQPQWXBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-5(2)6(3)13-14(11,12)4-7(8,9)10/h5-6H,4H2,1-3H3.
What are the key properties of 3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate?
3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate has a molecular weight of 234.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 89440088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).