(4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate

C7H13F3O3S — CID 86619659

IUPAC(4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate
SMILESCC(C)(COS(C)(=O)=O)CC(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-6(2,4-7(8,9)10)5-13-14(3,11)12/h4-5H2,1-3H3
InChIKeyKHSROPSFEQDAGR-UHFFFAOYSA-N
MW234.24 g/mol
LogP1.94
Rot. Bonds4

About (4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate

(4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate (PubChem CID 86619659) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is (4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate.

Molecular Properties

Compound Name(4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate
PubChem CID86619659
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name(4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate
SMILESCC(C)(COS(C)(=O)=O)CC(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-6(2,4-7(8,9)10)5-13-14(3,11)12/h4-5H2,1-3H3
InChIKeyKHSROPSFEQDAGR-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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Frequently Asked Questions

What is the IUPAC name of (4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate?
The IUPAC name of (4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate (CID 86619659) is (4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate.
What is the SMILES notation for (4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate?
The canonical SMILES for (4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate is CC(C)(COS(C)(=O)=O)CC(F)(F)F.
What is the InChIKey of (4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate?
The InChIKey is KHSROPSFEQDAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-6(2,4-7(8,9)10)5-13-14(3,11)12/h4-5H2,1-3H3.
What are the key properties of (4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate?
(4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate 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 (4,4,4-trifluoro-2,2-dimethylbutyl) methanesulfonate is sourced from PubChem (CID 86619659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).