1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid

C28H20F8O8S2 — CID 58983616

About 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid (PubChem CID 58983616) has the molecular formula C28H20F8O8S2 and a molecular weight of 700.58 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
• PubChem CID: 58983616
• Molecular Formula: C28H20F8O8S2
• Molecular Weight: 700.58 g/mol
• Exact Mass: 700.05
• IUPAC Name: 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid
• SMILES: COc1c(Oc2ccc(S(=O)(=O)c3ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c3)cc2)ccc2ccccc12
• InChI: InChI=1S/C28H20F8O8S2/c1-16-7-11-20(15-22(16)25(29,30)26(31,32)44-27(33,34)28(35,36)46(39,40)41)45(37,38)19-12-9-18(10-13-19)43-23-14-8-17-5-3-4-6-21(17)24(23)42-2/h3-15H,1-2H3,(H,39,40,41)
• InChIKey: VXFRMSSOTZRHRO-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.58
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?

The IUPAC name of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid (CID 58983616) is 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid.

What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?

The canonical SMILES for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid is COc1c(Oc2ccc(S(=O)(=O)c3ccc(C)c(C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)O)c3)cc2)ccc2ccccc12.

What is the InChIKey of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?

The InChIKey is VXFRMSSOTZRHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F8O8S2/c1-16-7-11-20(15-22(16)25(29,30)26(31,32)44-27(33,34)28(35,36)46(39,40)41)45(37,38)19-12-9-18(10-13-19)43-23-14-8-17-5-3-4-6-21(17)24(23)42-2/h3-15H,1-2H3,(H,39,40,41).

What are the key properties of 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid?

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid has a molecular weight of 700.58 g/mol, XLogP of 7.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[5-[4-(1-methoxynaphthalen-2-yl)oxyphenyl]sulfonyl-2-methylphenyl]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 58983616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).