2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate

C9H14F3O5S- — CID 58283228

IUPAC2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate
SMILESCCC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C9H15F3O5S/c1-4-8(2,3)7(13)17-6(9(10,11)12)5-18(14,15)16/h6H,4-5H2,1-3H3,(H,14,15,16)/p-1
InChIKeyHKGSTUKYCPMJRX-UHFFFAOYSA-M
MW291.27 g/mol
LogP1.44
Rot. Bonds5

About 2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate

2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate (PubChem CID 58283228) has the molecular formula C9H14F3O5S- and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate
PubChem CID58283228
Molecular FormulaC9H14F3O5S-
Molecular Weight291.27 g/mol
Exact Mass291.05
IUPAC Name2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate
SMILESCCC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
InChIInChI=1S/C9H15F3O5S/c1-4-8(2,3)7(13)17-6(9(10,11)12)5-18(14,15)16/h6H,4-5H2,1-3H3,(H,14,15,16)/p-1
InChIKeyHKGSTUKYCPMJRX-UHFFFAOYSA-M
XLogP1.44
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate (CID 58283228) is 2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate is CCC(C)(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate?
The InChIKey is HKGSTUKYCPMJRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15F3O5S/c1-4-8(2,3)7(13)17-6(9(10,11)12)5-18(14,15)16/h6H,4-5H2,1-3H3,(H,14,15,16)/p-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate?
2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate has a molecular weight of 291.27 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)-3,3,3-trifluoropropane-1-sulfonate is sourced from PubChem (CID 58283228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).