[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate

C12H19F3O3S — CID 58719211

IUPAC[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OC1(C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C12H19F3O3S/c1-3-8(2)19(16,17)18-11(12(13,14)15)7-9-4-5-10(11)6-9/h8-10H,3-7H2,1-2H3
InChIKeyQTNMOAJERZOXOI-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.25
Rot. Bonds4

About [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate

[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate (PubChem CID 58719211) has the molecular formula C12H19F3O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate.

Molecular Properties

Compound Name[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate
PubChem CID58719211
Molecular FormulaC12H19F3O3S
Molecular Weight300.34 g/mol
Exact Mass300.10
IUPAC Name[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate
SMILESCCC(C)S(=O)(=O)OC1(C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C12H19F3O3S/c1-3-8(2)19(16,17)18-11(12(13,14)15)7-9-4-5-10(11)6-9/h8-10H,3-7H2,1-2H3
InChIKeyQTNMOAJERZOXOI-UHFFFAOYSA-N
XLogP3.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.25
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 [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate?
The IUPAC name of [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate (CID 58719211) is [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate.
What is the SMILES notation for [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate?
The canonical SMILES for [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate is CCC(C)S(=O)(=O)OC1(C(F)(F)F)CC2CCC1C2.
What is the InChIKey of [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate?
The InChIKey is QTNMOAJERZOXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3S/c1-3-8(2)19(16,17)18-11(12(13,14)15)7-9-4-5-10(11)6-9/h8-10H,3-7H2,1-2H3.
What are the key properties of [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate?
[2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate has a molecular weight of 300.34 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] butane-2-sulfonate is sourced from PubChem (CID 58719211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).