sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate

C15H14ClF17NaO5P — CID 88619740

About sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate

sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate (PubChem CID 88619740) has the molecular formula C15H14ClF17NaO5P and a molecular weight of 686.65 g/mol. Its IUPAC name is sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate.

Molecular Properties

• Compound Name: sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate
• PubChem CID: 88619740
• Molecular Formula: C15H14ClF17NaO5P
• Molecular Weight: 686.65 g/mol
• Exact Mass: 685.99
• IUPAC Name: sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate
• SMILES: CCCC(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)OP(=O)([O-])OCC(O)CCl.[Na+]
• InChI: InChI=1S/C15H15ClF17O5P.Na/c1-2-3-7(17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)38-39(35,36)37-5-6(34)4-16;/h6-7,34H,2-5H2,1H3,(H,35,36);/q;+1/p-1
• InChIKey: RGCLOEPJKIIWPU-UHFFFAOYSA-M
• XLogP: 3.27
• TPSA: 78.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.65
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate?

The IUPAC name of sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate (CID 88619740) is sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate.

What is the SMILES notation for sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate?

The canonical SMILES for sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate is CCCC(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)OP(=O)([O-])OCC(O)CCl.[Na+].

What is the InChIKey of sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate?

The InChIKey is RGCLOEPJKIIWPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15ClF17O5P.Na/c1-2-3-7(17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)38-39(35,36)37-5-6(34)4-16;/h6-7,34H,2-5H2,1H3,(H,35,36);/q;+1/p-1.

What are the key properties of sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate?

sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate has a molecular weight of 686.65 g/mol, XLogP of 3.27, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3-chloro-2-hydroxypropyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorododecyl phosphate is sourced from PubChem (CID 88619740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).