[N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C14H5F18NO6S2 — CID 87902046

About [N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87902046) has the molecular formula C14H5F18NO6S2 and a molecular weight of 689.29 g/mol. Its IUPAC name is [N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 87902046
• Molecular Formula: C14H5F18NO6S2
• Molecular Weight: 689.29 g/mol
• Exact Mass: 688.93
• IUPAC Name: [N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: O=S(=O)(ON(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C14H5F18NO6S2/c15-7(16,11(23,24)25)9(19,20)13(29,30)40(34,35)38-33(6-4-2-1-3-5-6)39-41(36,37)14(31,32)10(21,22)8(17,18)12(26,27)28/h1-5H
• InChIKey: OWBBHWFQWQQVIN-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.29
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87902046) is [N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(ON(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is OWBBHWFQWQQVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F18NO6S2/c15-7(16,11(23,24)25)9(19,20)13(29,30)40(34,35)38-33(6-4-2-1-3-5-6)39-41(36,37)14(31,32)10(21,22)8(17,18)12(26,27)28/h1-5H.

What are the key properties of [N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 689.29 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)anilino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87902046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).