2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid

C23H24O7S — CID 15453009

IUPAC2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid
SMILESO=C(O)COc1cccc2c(CCS(=O)(=O)CC(O)COc3ccccc3)cccc12
InChIInChI=1S/C23H24O7S/c24-18(14-29-19-7-2-1-3-8-19)16-31(27,28)13-12-17-6-4-10-21-20(17)9-5-11-22(21)30-15-23(25)26/h1-11,18,24H,12-16H2,(H,25,26)
InChIKeyDOQJAHBERIJWIL-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.70
Rot. Bonds11

About 2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid

2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid (PubChem CID 15453009) has the molecular formula C23H24O7S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid
PubChem CID15453009
Molecular FormulaC23H24O7S
Molecular Weight444.51 g/mol
Exact Mass444.12
IUPAC Name2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid
SMILESO=C(O)COc1cccc2c(CCS(=O)(=O)CC(O)COc3ccccc3)cccc12
InChIInChI=1S/C23H24O7S/c24-18(14-29-19-7-2-1-3-8-19)16-31(27,28)13-12-17-6-4-10-21-20(17)9-5-11-22(21)30-15-23(25)26/h1-11,18,24H,12-16H2,(H,25,26)
InChIKeyDOQJAHBERIJWIL-UHFFFAOYSA-N
XLogP2.70
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid?
The IUPAC name of 2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid (CID 15453009) is 2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid?
The canonical SMILES for 2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid is O=C(O)COc1cccc2c(CCS(=O)(=O)CC(O)COc3ccccc3)cccc12.
What is the InChIKey of 2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid?
The InChIKey is DOQJAHBERIJWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O7S/c24-18(14-29-19-7-2-1-3-8-19)16-31(27,28)13-12-17-6-4-10-21-20(17)9-5-11-22(21)30-15-23(25)26/h1-11,18,24H,12-16H2,(H,25,26).
What are the key properties of 2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid?
2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid has a molecular weight of 444.51 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-hydroxy-3-phenoxypropyl)sulfonylethyl]naphthalen-1-yl]oxyacetic acid is sourced from PubChem (CID 15453009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).