2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

C13H11F3O6S — CID 89256204

IUPAC2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C13H11F3O6S/c14-13(15,16)23(20,21)22-9-3-4-10-7(5-9)1-2-8(12(10)19)6-11(17)18/h3-5,8H,1-2,6H2,(H,17,18)
InChIKeyGUHQGXPCHBPBIU-UHFFFAOYSA-N
MW352.29 g/mol
LogP2.13
Rot. Bonds4

About 2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (PubChem CID 89256204) has the molecular formula C13H11F3O6S and a molecular weight of 352.29 g/mol. Its IUPAC name is 2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
PubChem CID89256204
Molecular FormulaC13H11F3O6S
Molecular Weight352.29 g/mol
Exact Mass352.02
IUPAC Name2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O
InChIInChI=1S/C13H11F3O6S/c14-13(15,16)23(20,21)22-9-3-4-10-7(5-9)1-2-8(12(10)19)6-11(17)18/h3-5,8H,1-2,6H2,(H,17,18)
InChIKeyGUHQGXPCHBPBIU-UHFFFAOYSA-N
XLogP2.13
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (CID 89256204) is 2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is O=C(O)CC1CCc2cc(OS(=O)(=O)C(F)(F)F)ccc2C1=O.
What is the InChIKey of 2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The InChIKey is GUHQGXPCHBPBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O6S/c14-13(15,16)23(20,21)22-9-3-4-10-7(5-9)1-2-8(12(10)19)6-11(17)18/h3-5,8H,1-2,6H2,(H,17,18).
What are the key properties of 2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid has a molecular weight of 352.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is sourced from PubChem (CID 89256204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).