2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

C13H13F3O5S — CID 22118647

IUPAC2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C13H13F3O5S/c14-13(15,16)22(19,20)21-11-4-3-9-5-8(6-12(17)18)1-2-10(9)7-11/h3-4,7-8H,1-2,5-6H2,(H,17,18)
InChIKeyOFXBKPMLKMBNIH-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.49
Rot. Bonds4

About 2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid

2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (PubChem CID 22118647) has the molecular formula C13H13F3O5S and a molecular weight of 338.30 g/mol. Its IUPAC name is 2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
PubChem CID22118647
Molecular FormulaC13H13F3O5S
Molecular Weight338.30 g/mol
Exact Mass338.04
IUPAC Name2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1
InChIInChI=1S/C13H13F3O5S/c14-13(15,16)22(19,20)21-11-4-3-9-5-8(6-12(17)18)1-2-10(9)7-11/h3-4,7-8H,1-2,5-6H2,(H,17,18)
InChIKeyOFXBKPMLKMBNIH-UHFFFAOYSA-N
XLogP2.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid (CID 22118647) is 2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is O=C(O)CC1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1.
What is the InChIKey of 2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
The InChIKey is OFXBKPMLKMBNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5S/c14-13(15,16)22(19,20)21-11-4-3-9-5-8(6-12(17)18)1-2-10(9)7-11/h3-4,7-8H,1-2,5-6H2,(H,17,18).
What are the key properties of 2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid?
2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid has a molecular weight of 338.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 22118647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).