4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid

C33H16F8O11S3 — CID 146330884

About 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid

4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid (PubChem CID 146330884) has the molecular formula C33H16F8O11S3 and a molecular weight of 836.66 g/mol. Its IUPAC name is 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid
• PubChem CID: 146330884
• Molecular Formula: C33H16F8O11S3
• Molecular Weight: 836.66 g/mol
• Exact Mass: 835.97
• IUPAC Name: 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid
• SMILES: Cc1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)O)cc2c1
• InChI: InChI=1S/C33H16F8O11S3/c1-12-2-4-18-13(6-12)8-16(54(45,46)47)10-20(18)51-32-28(38)24(34)22(25(35)29(32)39)23-26(36)30(40)33(31(41)27(23)37)52-21-11-17(55(48,49)50)9-14-7-15(53(42,43)44)3-5-19(14)21/h2-11H,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)
• InChIKey: WUMRLTMXPYWISW-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 181.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.66
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid?

The IUPAC name of 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid (CID 146330884) is 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid is Cc1ccc2c(Oc3c(F)c(F)c(-c4c(F)c(F)c(Oc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc56)c(F)c4F)c(F)c3F)cc(S(=O)(=O)O)cc2c1.

What is the InChIKey of 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid?

The InChIKey is WUMRLTMXPYWISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16F8O11S3/c1-12-2-4-18-13(6-12)8-16(54(45,46)47)10-20(18)51-32-28(38)24(34)22(25(35)29(32)39)23-26(36)30(40)33(31(41)27(23)37)52-21-11-17(55(48,49)50)9-14-7-15(53(42,43)44)3-5-19(14)21/h2-11H,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50).

What are the key properties of 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid?

4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid has a molecular weight of 836.66 g/mol, XLogP of 8.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(6-methyl-3-sulfonaphthalen-1-yl)oxyphenyl]phenoxy]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 146330884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).