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

C32H16F8O14S4 — CID 138567078

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

4-[4-[4-[(3,6-disulfo-3,4-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid (PubChem CID 138567078) has the molecular formula C32H16F8O14S4 and a molecular weight of 904.72 g/mol. Its IUPAC name is 4-[4-[4-[(3,6-disulfo-3,4-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[(3,6-disulfo-3,4-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid
• PubChem CID: 138567078
• Molecular Formula: C32H16F8O14S4
• Molecular Weight: 904.72 g/mol
• Exact Mass: 903.93
• IUPAC Name: 4-[4-[4-[(3,6-disulfo-3,4-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid
• SMILES: O=S(=O)(O)c1ccc2c(c1)CC(S(=O)(=O)O)C=C2Oc1c(F)c(F)c(-c2c(F)c(F)c(Oc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(F)c2F)c(F)c1F
• InChI: InChI=1S/C32H16F8O14S4/c33-23-21(24(34)28(38)31(27(23)37)53-19-9-15(57(47,48)49)7-11-5-13(55(41,42)43)1-3-17(11)19)22-25(35)29(39)32(30(40)26(22)36)54-20-10-16(58(50,51)52)8-12-6-14(56(44,45)46)2-4-18(12)20/h1-7,9-10,16H,8H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
• InChIKey: HFSYFJCRPYEKRR-UHFFFAOYSA-N
• XLogP: 6.38
• 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	904.72
LogP ≤ 5	6.38
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 4-[4-[4-[(3,6-disulfo-3,4-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-[4-[4-[(3,6-disulfo-3,4-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid (CID 138567078) is 4-[4-[4-[(3,6-disulfo-3,4-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid.

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

The canonical SMILES for 4-[4-[4-[(3,6-disulfo-3,4-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid is O=S(=O)(O)c1ccc2c(c1)CC(S(=O)(=O)O)C=C2Oc1c(F)c(F)c(-c2c(F)c(F)c(Oc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)c(F)c2F)c(F)c1F.

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

The InChIKey is HFSYFJCRPYEKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F8O14S4/c33-23-21(24(34)28(38)31(27(23)37)53-19-9-15(57(47,48)49)7-11-5-13(55(41,42)43)1-3-17(11)19)22-25(35)29(39)32(30(40)26(22)36)54-20-10-16(58(50,51)52)8-12-6-14(56(44,45)46)2-4-18(12)20/h1-7,9-10,16H,8H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52).

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

4-[4-[4-[(3,6-disulfo-3,4-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid has a molecular weight of 904.72 g/mol, XLogP of 6.38, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(3,6-disulfo-3,4-dihydronaphthalen-1-yl)oxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 138567078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).