2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid

C19H7F17O4S — CID 56631970

About 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid

2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid (PubChem CID 56631970) has the molecular formula C19H7F17O4S and a molecular weight of 654.29 g/mol. Its IUPAC name is 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid
• PubChem CID: 56631970
• Molecular Formula: C19H7F17O4S
• Molecular Weight: 654.29 g/mol
• Exact Mass: 653.98
• IUPAC Name: 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid
• SMILES: O=S(=O)(O)c1c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2ccccc12
• InChI: InChI=1S/C19H7F17O4S/c20-11(12(21)40-9-6-5-7-3-1-2-4-8(7)10(9)41(37,38)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-6H,(H,37,38,39)
• InChIKey: WTSPEJHAXVJEKJ-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.29
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid?

The IUPAC name of 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid (CID 56631970) is 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid.

What is the SMILES notation for 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid?

The canonical SMILES for 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid is O=S(=O)(O)c1c(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc2ccccc12.

What is the InChIKey of 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid?

The InChIKey is WTSPEJHAXVJEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H7F17O4S/c20-11(12(21)40-9-6-5-7-3-1-2-4-8(7)10(9)41(37,38)39)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-6H,(H,37,38,39).

What are the key properties of 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid?

2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid has a molecular weight of 654.29 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)naphthalene-1-sulfonic acid is sourced from PubChem (CID 56631970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).