3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid

C17H20O5S — CID 21310991

IUPAC3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCOCCc1cccc2ccccc12
InChIInChI=1S/C17H20O5S/c18-17(19)9-12-23(20,21)13-11-22-10-8-15-6-3-5-14-4-1-2-7-16(14)15/h1-7H,8-13H2,(H,18,19)
InChIKeyPUESSSATIDXHEK-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.29
Rot. Bonds9

About 3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid

3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid (PubChem CID 21310991) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid
PubChem CID21310991
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)CCOCCc1cccc2ccccc12
InChIInChI=1S/C17H20O5S/c18-17(19)9-12-23(20,21)13-11-22-10-8-15-6-3-5-14-4-1-2-7-16(14)15/h1-7H,8-13H2,(H,18,19)
InChIKeyPUESSSATIDXHEK-UHFFFAOYSA-N
XLogP2.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-phenylmethoxyethyl)naphthalene
CID 71507589
2-naphthalen-1-ylethyl acetate
CID 592920
1-[3-(3-naphthalen-1-ylpropoxy)propyl]naphthalene
CID 139748426
ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate
CID 87696257
4-(naphthalen-1-ylmethylsulfonyl)butan-2-one
CID 83970878
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
potassium;2-naphthalen-1-ylacetic acid;hydroxide
CID 174974988
N,N-dimethyl-2-(2-naphthalen-1-ylethoxy)ethanamine;hydrochloride
CID 22666549
3-[2-(2-naphthalen-1-ylethoxy)ethoxy]propanenitrile
CID 69073430
3-(4-phenoxybutylsulfonyl)propanoic acid
CID 82180539
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
CID 58021629
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid?
The IUPAC name of 3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid (CID 21310991) is 3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid?
The canonical SMILES for 3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid is O=C(O)CCS(=O)(=O)CCOCCc1cccc2ccccc12.
What is the InChIKey of 3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid?
The InChIKey is PUESSSATIDXHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5S/c18-17(19)9-12-23(20,21)13-11-22-10-8-15-6-3-5-14-4-1-2-7-16(14)15/h1-7H,8-13H2,(H,18,19).
What are the key properties of 3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid?
3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid has a molecular weight of 336.41 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-naphthalen-1-ylethoxy)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 21310991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).