5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid

C38H40F6O10S3 — CID 88589131

About 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid

5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid (PubChem CID 88589131) has the molecular formula C38H40F6O10S3 and a molecular weight of 866.92 g/mol. Its IUPAC name is 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid
• PubChem CID: 88589131
• Molecular Formula: C38H40F6O10S3
• Molecular Weight: 866.92 g/mol
• Exact Mass: 866.17
• IUPAC Name: 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid
• SMILES: CCC(C)(C)Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(CC)CC)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C38H40F6O10S3/c1-7-34(4,5)54-27-16-12-25(13-17-27)36(37(39,40)41,38(42,43)44)24-10-14-26(15-11-24)53-31-21-19-29(23-33(31)57(50,51)52)55(45,46)28-18-20-30(35(6,8-2)9-3)32(22-28)56(47,48)49/h10-23H,7-9H2,1-6H3,(H,47,48,49)(H,50,51,52)
• InChIKey: ISVAXVXXYYKPSL-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 161.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.92
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid?

The IUPAC name of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid (CID 88589131) is 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid.

What is the SMILES notation for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid?

The canonical SMILES for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid is CCC(C)(C)Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(CC)CC)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.

What is the InChIKey of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid?

The InChIKey is ISVAXVXXYYKPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F6O10S3/c1-7-34(4,5)54-27-16-12-25(13-17-27)36(37(39,40)41,38(42,43)44)24-10-14-26(15-11-24)53-31-21-19-29(23-33(31)57(50,51)52)55(45,46)28-18-20-30(35(6,8-2)9-3)32(22-28)56(47,48)49/h10-23H,7-9H2,1-6H3,(H,47,48,49)(H,50,51,52).

What are the key properties of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid?

5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid has a molecular weight of 866.92 g/mol, XLogP of 9.86, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid is sourced from PubChem (CID 88589131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).