2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid

C14H14O5S — CID 155549216

IUPAC2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2cc(OS(C)(=O)=O)ccc2c1
InChIInChI=1S/C14H14O5S/c1-9(14(15)16)10-3-4-12-8-13(19-20(2,17)18)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
InChIKeyWRHWBGBTRATLMO-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.37
Rot. Bonds4

About 2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid

2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid (PubChem CID 155549216) has the molecular formula C14H14O5S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid
PubChem CID155549216
Molecular FormulaC14H14O5S
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2cc(OS(C)(=O)=O)ccc2c1
InChIInChI=1S/C14H14O5S/c1-9(14(15)16)10-3-4-12-8-13(19-20(2,17)18)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)
InChIKeyWRHWBGBTRATLMO-UHFFFAOYSA-N
XLogP2.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid?
The IUPAC name of 2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid (CID 155549216) is 2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid?
The canonical SMILES for 2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid is CC(C(=O)O)c1ccc2cc(OS(C)(=O)=O)ccc2c1.
What is the InChIKey of 2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid?
The InChIKey is WRHWBGBTRATLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5S/c1-9(14(15)16)10-3-4-12-8-13(19-20(2,17)18)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16).
What are the key properties of 2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid?
2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfonyloxynaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 155549216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).