2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid

C13H9F3O5S — CID 21114513

IUPAC2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1cc(OS(=O)(=O)C(F)(F)F)cc2ccccc12
InChIInChI=1S/C13H9F3O5S/c14-13(15,16)22(19,20)21-10-5-8-3-1-2-4-11(8)9(6-10)7-12(17)18/h1-6H,7H2,(H,17,18)
InChIKeySUTBOESTRSCRHZ-UHFFFAOYSA-N
MW334.27 g/mol
LogP2.70
Rot. Bonds4

About 2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid

2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid (PubChem CID 21114513) has the molecular formula C13H9F3O5S and a molecular weight of 334.27 g/mol. Its IUPAC name is 2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid
PubChem CID21114513
Molecular FormulaC13H9F3O5S
Molecular Weight334.27 g/mol
Exact Mass334.01
IUPAC Name2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid
SMILESO=C(O)Cc1cc(OS(=O)(=O)C(F)(F)F)cc2ccccc12
InChIInChI=1S/C13H9F3O5S/c14-13(15,16)22(19,20)21-10-5-8-3-1-2-4-11(8)9(6-10)7-12(17)18/h1-6H,7H2,(H,17,18)
InChIKeySUTBOESTRSCRHZ-UHFFFAOYSA-N
XLogP2.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 52.70
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-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid (CID 21114513) is 2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid is O=C(O)Cc1cc(OS(=O)(=O)C(F)(F)F)cc2ccccc12.
What is the InChIKey of 2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid?
The InChIKey is SUTBOESTRSCRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O5S/c14-13(15,16)22(19,20)21-10-5-8-3-1-2-4-11(8)9(6-10)7-12(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid?
2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid has a molecular weight of 334.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethylsulfonyloxy)naphthalen-1-yl]acetic acid is sourced from PubChem (CID 21114513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).