2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid

C32H46O12S3 — CID 118603256

About 2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid

2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid (PubChem CID 118603256) has the molecular formula C32H46O12S3 and a molecular weight of 718.91 g/mol. Its IUPAC name is 2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid
• PubChem CID: 118603256
• Molecular Formula: C32H46O12S3
• Molecular Weight: 718.91 g/mol
• Exact Mass: 718.22
• IUPAC Name: 2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid
• SMILES: CCOC(COCCCSCC(=O)O)COc1ccc(S(=O)(=O)c2ccc(OCC(COCCCSCC(=O)O)OCC)cc2)cc1
• InChI: InChI=1S/C32H46O12S3/c1-3-41-27(19-39-15-5-17-45-23-31(33)34)21-43-25-7-11-29(12-8-25)47(37,38)30-13-9-26(10-14-30)44-22-28(42-4-2)20-40-16-6-18-46-24-32(35)36/h7-14,27-28H,3-6,15-24H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: VVQWDAFNKCXIMB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.91
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid?

The IUPAC name of 2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid (CID 118603256) is 2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid.

What is the SMILES notation for 2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid?

The canonical SMILES for 2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid is CCOC(COCCCSCC(=O)O)COc1ccc(S(=O)(=O)c2ccc(OCC(COCCCSCC(=O)O)OCC)cc2)cc1.

What is the InChIKey of 2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid?

The InChIKey is VVQWDAFNKCXIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O12S3/c1-3-41-27(19-39-15-5-17-45-23-31(33)34)21-43-25-7-11-29(12-8-25)47(37,38)30-13-9-26(10-14-30)44-22-28(42-4-2)20-40-16-6-18-46-24-32(35)36/h7-14,27-28H,3-6,15-24H2,1-2H3,(H,33,34)(H,35,36).

What are the key properties of 2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid?

2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid has a molecular weight of 718.91 g/mol, XLogP of 4.54, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-[4-[3-[3-(carboxymethylsulfanyl)propoxy]-2-ethoxypropoxy]phenyl]sulfonylphenoxy]-2-ethoxypropoxy]propylsulfanyl]acetic acid is sourced from PubChem (CID 118603256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).