2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid

C18H10F29O3PS — CID 163324485

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid (PubChem CID 163324485) has the molecular formula C18H10F29O3PS and a molecular weight of 888.26 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid
• PubChem CID: 163324485
• Molecular Formula: C18H10F29O3PS
• Molecular Weight: 888.26 g/mol
• Exact Mass: 887.96
• IUPAC Name: 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid
• SMILES: O=P(O)(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C18H10F29O3PS/c19-5(20,1-3-52-4-2-51(48,49)50)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)16(41,42)17(43,44)18(45,46)47/h1-4H2,(H2,48,49,50)
• InChIKey: FGHXPKFLHWWSTQ-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.26
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid?

The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid (CID 163324485) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid.

What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid?

The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid is O=P(O)(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid?

The InChIKey is FGHXPKFLHWWSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F29O3PS/c19-5(20,1-3-52-4-2-51(48,49)50)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)16(41,42)17(43,44)18(45,46)47/h1-4H2,(H2,48,49,50).

What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid?

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid has a molecular weight of 888.26 g/mol, XLogP of 10.11, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid is sourced from PubChem (CID 163324485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).