2-(4-icosylsulfanylphenyl)acetic acid

C28H48O2S — CID 139754603

IUPAC2-(4-icosylsulfanylphenyl)acetic acid
SMILESCCCCCCCCCCCCCCCCCCCCSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C28H48O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-27-22-20-26(21-23-27)25-28(29)30/h20-23H,2-19,24-25H2,1H3,(H,29,30)
InChIKeyAYTWLINSQFDYDL-UHFFFAOYSA-N
MW448.76 g/mol
LogP9.45
Rot. Bonds22

About 2-(4-icosylsulfanylphenyl)acetic acid

2-(4-icosylsulfanylphenyl)acetic acid (PubChem CID 139754603) has the molecular formula C28H48O2S and a molecular weight of 448.76 g/mol. Its IUPAC name is 2-(4-icosylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-icosylsulfanylphenyl)acetic acid
PubChem CID139754603
Molecular FormulaC28H48O2S
Molecular Weight448.76 g/mol
Exact Mass448.34
IUPAC Name2-(4-icosylsulfanylphenyl)acetic acid
SMILESCCCCCCCCCCCCCCCCCCCCSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C28H48O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-27-22-20-26(21-23-27)25-28(29)30/h20-23H,2-19,24-25H2,1H3,(H,29,30)
InChIKeyAYTWLINSQFDYDL-UHFFFAOYSA-N
XLogP9.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.76
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-icosylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(4-icosylsulfanylphenyl)acetic acid (CID 139754603) is 2-(4-icosylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(4-icosylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(4-icosylsulfanylphenyl)acetic acid is CCCCCCCCCCCCCCCCCCCCSc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-(4-icosylsulfanylphenyl)acetic acid?
The InChIKey is AYTWLINSQFDYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31-27-22-20-26(21-23-27)25-28(29)30/h20-23H,2-19,24-25H2,1H3,(H,29,30).
What are the key properties of 2-(4-icosylsulfanylphenyl)acetic acid?
2-(4-icosylsulfanylphenyl)acetic acid has a molecular weight of 448.76 g/mol, XLogP of 9.45, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-icosylsulfanylphenyl)acetic acid is sourced from PubChem (CID 139754603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).