3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid

C15H9F21O3S — CID 165364806

About 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid

3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid (PubChem CID 165364806) has the molecular formula C15H9F21O3S and a molecular weight of 668.26 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid
• PubChem CID: 165364806
• Molecular Formula: C15H9F21O3S
• Molecular Weight: 668.26 g/mol
• Exact Mass: 667.99
• IUPAC Name: 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid
• SMILES: O=C(O)CC(O)SCCC(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/C15H9F21O3S/c16-6(17,1-2-40-5(39)3-4(37)38)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h5,39H,1-3H2,(H,37,38)
• InChIKey: SJFPWNWILKXVEI-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.26
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid?

The IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid (CID 165364806) is 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid.

What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid?

The canonical SMILES for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid is O=C(O)CC(O)SCCC(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 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid?

The InChIKey is SJFPWNWILKXVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F21O3S/c16-6(17,1-2-40-5(39)3-4(37)38)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)12(28,29)13(30,31)14(32,33)15(34,35)36/h5,39H,1-3H2,(H,37,38).

What are the key properties of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid?

3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid has a molecular weight of 668.26 g/mol, XLogP of 7.18, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 165364806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).