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

C39H42F6O10S3 — CID 89365720

About 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-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-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid (PubChem CID 89365720) has the molecular formula C39H42F6O10S3 and a molecular weight of 880.94 g/mol. Its IUPAC name is 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-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-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid
• PubChem CID: 89365720
• Molecular Formula: C39H42F6O10S3
• Molecular Weight: 880.94 g/mol
• Exact Mass: 880.18
• IUPAC Name: 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid
• SMILES: CCC(C)(CC)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/C39H42F6O10S3/c1-7-35(5,8-2)31-21-19-29(23-33(31)57(48,49)50)56(46,47)30-20-22-32(34(24-30)58(51,52)53)54-27-15-11-25(12-16-27)37(38(40,41)42,39(43,44)45)26-13-17-28(18-14-26)55-36(6,9-3)10-4/h11-24H,7-10H2,1-6H3,(H,48,49,50)(H,51,52,53)
• InChIKey: RZQKUXPQGCKIOR-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 161.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.94
LogP ≤ 5	10.25
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-(3-methylpentan-3-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-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid (CID 89365720) is 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-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-(3-methylpentan-3-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-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid is CCC(C)(CC)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-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid?

The InChIKey is RZQKUXPQGCKIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F6O10S3/c1-7-35(5,8-2)31-21-19-29(23-33(31)57(48,49)50)56(46,47)30-20-22-32(34(24-30)58(51,52)53)54-27-15-11-25(12-16-27)37(38(40,41)42,39(43,44)45)26-13-17-28(18-14-26)55-36(6,9-3)10-4/h11-24H,7-10H2,1-6H3,(H,48,49,50)(H,51,52,53).

What are the key properties of 5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(3-methylpentan-3-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-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid has a molecular weight of 880.94 g/mol, XLogP of 10.25, 15 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-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid is sourced from PubChem (CID 89365720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).