2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid

C14H11F3O5S — CID 129056888

IUPAC2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C14H11F3O5S/c1-8(13(18)19)9-2-3-11-7-12(5-4-10(11)6-9)22-23(20,21)14(15,16)17/h2-8H,1H3,(H,18,19)
InChIKeyVXXWCSXFRMVHKD-UHFFFAOYSA-N
MW348.30 g/mol
LogP3.26
Rot. Bonds4

About 2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid

2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid (PubChem CID 129056888) has the molecular formula C14H11F3O5S and a molecular weight of 348.30 g/mol. Its IUPAC name is 2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid
PubChem CID129056888
Molecular FormulaC14H11F3O5S
Molecular Weight348.30 g/mol
Exact Mass348.03
IUPAC Name2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1
InChIInChI=1S/C14H11F3O5S/c1-8(13(18)19)9-2-3-11-7-12(5-4-10(11)6-9)22-23(20,21)14(15,16)17/h2-8H,1H3,(H,18,19)
InChIKeyVXXWCSXFRMVHKD-UHFFFAOYSA-N
XLogP3.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 53.26
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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Related Compounds

(2R)-2-(6-sulfooxynaphthalen-2-yl)propanoic acid
CID 102017270
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
bis((2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid);piperazine
CID 76968825
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
3,3,3-trideuterio-2-(6-methoxynaphthalen-2-yl)(313C)propanoic acid
CID 46782447
2-(6-acetylnaphthalen-2-yl)propanoic acid;azane
CID 173455437
(2S)-2-(6-ethylnaphthalen-2-yl)propanoic acid
CID 149459018
(9-hydroxy-6,13-dioxopentacen-2-yl) trifluoromethanesulfonate
CID 88946441

Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid?
The IUPAC name of 2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid (CID 129056888) is 2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid is CC(C(=O)O)c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1.
What is the InChIKey of 2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid?
The InChIKey is VXXWCSXFRMVHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O5S/c1-8(13(18)19)9-2-3-11-7-12(5-4-10(11)6-9)22-23(20,21)14(15,16)17/h2-8H,1H3,(H,18,19).
What are the key properties of 2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid?
2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid has a molecular weight of 348.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 129056888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).