2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid

C21H20O5S2 — CID 70673380

IUPAC2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid
SMILESCCCS(=O)(=O)c1cccc(-c2cc(-c3ccsc3)ccc2OCC(=O)O)c1
InChIInChI=1S/C21H20O5S2/c1-2-10-28(24,25)18-5-3-4-16(11-18)19-12-15(17-8-9-27-14-17)6-7-20(19)26-13-21(22)23/h3-9,11-12,14H,2,10,13H2,1H3,(H,22,23)
InChIKeyNTDMRPCWEPWUBK-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.73
Rot. Bonds8

About 2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid

2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid (PubChem CID 70673380) has the molecular formula C21H20O5S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid
PubChem CID70673380
Molecular FormulaC21H20O5S2
Molecular Weight416.52 g/mol
Exact Mass416.08
IUPAC Name2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid
SMILESCCCS(=O)(=O)c1cccc(-c2cc(-c3ccsc3)ccc2OCC(=O)O)c1
InChIInChI=1S/C21H20O5S2/c1-2-10-28(24,25)18-5-3-4-16(11-18)19-12-15(17-8-9-27-14-17)6-7-20(19)26-13-21(22)23/h3-9,11-12,14H,2,10,13H2,1H3,(H,22,23)
InChIKeyNTDMRPCWEPWUBK-UHFFFAOYSA-N
XLogP4.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid?
The IUPAC name of 2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid (CID 70673380) is 2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid?
The canonical SMILES for 2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid is CCCS(=O)(=O)c1cccc(-c2cc(-c3ccsc3)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid?
The InChIKey is NTDMRPCWEPWUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5S2/c1-2-10-28(24,25)18-5-3-4-16(11-18)19-12-15(17-8-9-27-14-17)6-7-20(19)26-13-21(22)23/h3-9,11-12,14H,2,10,13H2,1H3,(H,22,23).
What are the key properties of 2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid?
2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid has a molecular weight of 416.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-propylsulfonylphenyl)-4-thiophen-3-ylphenoxy]acetic acid is sourced from PubChem (CID 70673380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).