2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid

C21H20F18O6S — CID 139985298

About 2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid

2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid (PubChem CID 139985298) has the molecular formula C21H20F18O6S and a molecular weight of 742.42 g/mol. Its IUPAC name is 2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid
• PubChem CID: 139985298
• Molecular Formula: C21H20F18O6S
• Molecular Weight: 742.42 g/mol
• Exact Mass: 742.07
• IUPAC Name: 2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid
• SMILES: CCC(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCC(=O)O
• InChI: InChI=1S/C21H20F18O6S/c1-2-9(46-8-11(40)41)7-10(12(42)44-5-3-14(22,23)16(26,27)18(30,31)20(34,35)36)13(43)45-6-4-15(24,25)17(28,29)19(32,33)21(37,38)39/h9-10H,2-8H2,1H3,(H,40,41)
• InChIKey: RKXDKJJNSMRUEN-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.42
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid?

The IUPAC name of 2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid (CID 139985298) is 2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid?

The canonical SMILES for 2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid is CCC(CC(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)SCC(=O)O.

What is the InChIKey of 2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid?

The InChIKey is RKXDKJJNSMRUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F18O6S/c1-2-9(46-8-11(40)41)7-10(12(42)44-5-3-14(22,23)16(26,27)18(30,31)20(34,35)36)13(43)45-6-4-15(24,25)17(28,29)19(32,33)21(37,38)39/h9-10H,2-8H2,1H3,(H,40,41).

What are the key properties of 2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid?

2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid has a molecular weight of 742.42 g/mol, XLogP of 7.39, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-5-(3,3,4,4,5,5,6,6,6-nonafluorohexoxycarbonyl)-6-oxohexan-3-yl]sulfanylacetic acid is sourced from PubChem (CID 139985298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).