5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid

C32H14F8O14S4 — CID 121342185

About 5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid

5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid (PubChem CID 121342185) has the molecular formula C32H14F8O14S4 and a molecular weight of 902.70 g/mol. Its IUPAC name is 5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid
• PubChem CID: 121342185
• Molecular Formula: C32H14F8O14S4
• Molecular Weight: 902.70 g/mol
• Exact Mass: 901.91
• IUPAC Name: 5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid
• SMILES: O=S(=O)(O)c1cc2cccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cccc6cc(S(=O)(=O)O)c(S(=O)(=O)O)cc56)c(F)c4F)c(F)c3F)c2cc1S(=O)(=O)O
• InChI: InChI=1S/C32H14F8O14S4/c33-23-21(24(34)28(38)31(27(23)37)53-15-5-1-3-11-7-17(55(41,42)43)19(9-13(11)15)57(47,48)49)22-25(35)29(39)32(30(40)26(22)36)54-16-6-2-4-12-8-18(56(44,45)46)20(10-14(12)16)58(50,51)52/h1-10H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
• InChIKey: HSFIZPJKDCTMKF-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 235.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.70
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid?

The IUPAC name of 5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid (CID 121342185) is 5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid.

What is the SMILES notation for 5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid?

The canonical SMILES for 5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid is O=S(=O)(O)c1cc2cccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cccc6cc(S(=O)(=O)O)c(S(=O)(=O)O)cc56)c(F)c4F)c(F)c3F)c2cc1S(=O)(=O)O.

What is the InChIKey of 5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid?

The InChIKey is HSFIZPJKDCTMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14F8O14S4/c33-23-21(24(34)28(38)31(27(23)37)53-15-5-1-3-11-7-17(55(41,42)43)19(9-13(11)15)57(47,48)49)22-25(35)29(39)32(30(40)26(22)36)54-16-6-2-4-12-8-18(56(44,45)46)20(10-14(12)16)58(50,51)52/h1-10H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52).

What are the key properties of 5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid?

5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid has a molecular weight of 902.70 g/mol, XLogP of 7.34, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(6,7-disulfonaphthalen-1-yl)oxy-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,3-disulfonic acid is sourced from PubChem (CID 121342185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).