2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate

C9H17F3O6S2 — CID 10854774

IUPAC2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate
SMILESCC(C)(C)COS(=O)(=O)CCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3O6S2/c1-8(2,3)7-18-19(13,14)6-4-5-17-20(15,16)9(10,11)12/h4-7H2,1-3H3
InChIKeyZXQPPTBSKJGOFP-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.64
Rot. Bonds7

About 2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate

2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate (PubChem CID 10854774) has the molecular formula C9H17F3O6S2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate
PubChem CID10854774
Molecular FormulaC9H17F3O6S2
Molecular Weight342.36 g/mol
Exact Mass342.04
IUPAC Name2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate
SMILESCC(C)(C)COS(=O)(=O)CCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3O6S2/c1-8(2,3)7-18-19(13,14)6-4-5-17-20(15,16)9(10,11)12/h4-7H2,1-3H3
InChIKeyZXQPPTBSKJGOFP-UHFFFAOYSA-N
XLogP1.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate?
The IUPAC name of 2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate (CID 10854774) is 2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate?
The canonical SMILES for 2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate is CC(C)(C)COS(=O)(=O)CCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate?
The InChIKey is ZXQPPTBSKJGOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O6S2/c1-8(2,3)7-18-19(13,14)6-4-5-17-20(15,16)9(10,11)12/h4-7H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate?
2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate has a molecular weight of 342.36 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-(trifluoromethylsulfonyloxy)propane-1-sulfonate is sourced from PubChem (CID 10854774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).