3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid

C27H44ClO7PS — CID 139831059

About 3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid

3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid (PubChem CID 139831059) has the molecular formula C27H44ClO7PS and a molecular weight of 579.14 g/mol. Its IUPAC name is 3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid
• PubChem CID: 139831059
• Molecular Formula: C27H44ClO7PS
• Molecular Weight: 579.14 g/mol
• Exact Mass: 578.22
• IUPAC Name: 3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid
• SMILES: CCCCCSCCCCCCCC(Oc1ccc(Cl)cc1)C(C)OCCCOCC(O)(P=O)C(=O)O
• InChI: InChI=1S/C27H44ClO7PS/c1-3-4-9-19-37-20-10-7-5-6-8-12-25(35-24-15-13-23(28)14-16-24)22(2)34-18-11-17-33-21-27(31,36-32)26(29)30/h13-16,22,25,31H,3-12,17-21H2,1-2H3,(H,29,30)
• InChIKey: ZZXSCIXWTNCWAE-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.14
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid?

The IUPAC name of 3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid (CID 139831059) is 3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid.

What is the SMILES notation for 3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid?

The canonical SMILES for 3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid is CCCCCSCCCCCCCC(Oc1ccc(Cl)cc1)C(C)OCCCOCC(O)(P=O)C(=O)O.

What is the InChIKey of 3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid?

The InChIKey is ZZXSCIXWTNCWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44ClO7PS/c1-3-4-9-19-37-20-10-7-5-6-8-12-25(35-24-15-13-23(28)14-16-24)22(2)34-18-11-17-33-21-27(31,36-32)26(29)30/h13-16,22,25,31H,3-12,17-21H2,1-2H3,(H,29,30).

What are the key properties of 3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid?

3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid has a molecular weight of 579.14 g/mol, XLogP of 7.23, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid is sourced from PubChem (CID 139831059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).