(6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate

C9H13F3O3S — CID 101012561

IUPAC(6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate
SMILESCC(C)(C)C(C#CC(F)(F)F)OS(C)(=O)=O
InChIInChI=1S/C9H13F3O3S/c1-8(2,3)7(15-16(4,13)14)5-6-9(10,11)12/h7H,1-4H3
InChIKeyZSCLAPGYMPKXRS-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.94
Rot. Bonds2

About (6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate

(6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate (PubChem CID 101012561) has the molecular formula C9H13F3O3S and a molecular weight of 258.26 g/mol. Its IUPAC name is (6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate.

Molecular Properties

Compound Name(6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate
PubChem CID101012561
Molecular FormulaC9H13F3O3S
Molecular Weight258.26 g/mol
Exact Mass258.05
IUPAC Name(6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate
SMILESCC(C)(C)C(C#CC(F)(F)F)OS(C)(=O)=O
InChIInChI=1S/C9H13F3O3S/c1-8(2,3)7(15-16(4,13)14)5-6-9(10,11)12/h7H,1-4H3
InChIKeyZSCLAPGYMPKXRS-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate?
The IUPAC name of (6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate (CID 101012561) is (6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate.
What is the SMILES notation for (6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate?
The canonical SMILES for (6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate is CC(C)(C)C(C#CC(F)(F)F)OS(C)(=O)=O.
What is the InChIKey of (6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate?
The InChIKey is ZSCLAPGYMPKXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O3S/c1-8(2,3)7(15-16(4,13)14)5-6-9(10,11)12/h7H,1-4H3.
What are the key properties of (6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate?
(6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate has a molecular weight of 258.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6,6-trifluoro-2,2-dimethylhex-4-yn-3-yl) methanesulfonate is sourced from PubChem (CID 101012561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).