[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C16F18O3S2 — CID 175529925

About [2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 175529925) has the molecular formula C16F18O3S2 and a molecular weight of 646.27 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 175529925
• Molecular Formula: C16F18O3S2
• Molecular Weight: 646.27 g/mol
• Exact Mass: 645.90
• IUPAC Name: [2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: O=S(=O)(Oc1c(F)c(F)c(Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16F18O3S2/c17-1-2(18)6(22)11(7(23)3(1)19)38-12-8(24)4(20)10(5(21)9(12)25)37-39(35,36)16(33,34)14(28,29)13(26,27)15(30,31)32
• InChIKey: OSBIRHAPNZOMLW-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 43.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.27
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 175529925) is [2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1c(F)c(F)c(Sc2c(F)c(F)c(F)c(F)c2F)c(F)c1F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is OSBIRHAPNZOMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16F18O3S2/c17-1-2(18)6(22)11(7(23)3(1)19)38-12-8(24)4(20)10(5(21)9(12)25)37-39(35,36)16(33,34)14(28,29)13(26,27)15(30,31)32.

What are the key properties of [2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 646.27 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 175529925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).