sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate

C14H4F15NaO4S — CID 175006456

About sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate

sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate (PubChem CID 175006456) has the molecular formula C14H4F15NaO4S and a molecular weight of 576.21 g/mol. Its IUPAC name is sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate.

Molecular Properties

• Compound Name: sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate
• PubChem CID: 175006456
• Molecular Formula: C14H4F15NaO4S
• Molecular Weight: 576.21 g/mol
• Exact Mass: 575.95
• IUPAC Name: sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate
• SMILES: O=S(=O)([O-])c1ccccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+]
• InChI: InChI=1S/C14H5F15O4S.Na/c15-7(8(16)33-5-3-1-2-4-6(5)34(30,31)32)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29;/h1-4H,(H,30,31,32);/q;+1/p-1
• InChIKey: VRRLIEASVXYAHG-UHFFFAOYSA-M
• XLogP: 2.82
• TPSA: 66.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.21
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate?

The IUPAC name of sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate (CID 175006456) is sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate.

What is the SMILES notation for sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate?

The canonical SMILES for sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate is O=S(=O)([O-])c1ccccc1OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Na+].

What is the InChIKey of sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate?

The InChIKey is VRRLIEASVXYAHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H5F15O4S.Na/c15-7(8(16)33-5-3-1-2-4-6(5)34(30,31)32)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29;/h1-4H,(H,30,31,32);/q;+1/p-1.

What are the key properties of sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate?

sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate has a molecular weight of 576.21 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooct-1-enoxy)benzenesulfonate is sourced from PubChem (CID 175006456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).