5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid

C45H58O5S — CID 123345726

About 5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid

5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid (PubChem CID 123345726) has the molecular formula C45H58O5S and a molecular weight of 711.02 g/mol. Its IUPAC name is 5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid
• PubChem CID: 123345726
• Molecular Formula: C45H58O5S
• Molecular Weight: 711.02 g/mol
• Exact Mass: 710.40
• IUPAC Name: 5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid
• SMILES: CC(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)c(-c2ccc(C(=O)Oc3ccc(C(CC(C)(C)C)C(C)(C)C)cc3)c(S(=O)(=O)O)c2)c1
• InChI: InChI=1S/C45H58O5S/c1-29(30-14-20-34(21-15-30)43(5,6)7)32-19-25-38(44(8,9)10)37(26-32)33-18-24-36(40(27-33)51(47,48)49)41(46)50-35-22-16-31(17-23-35)39(45(11,12)13)28-42(2,3)4/h14-27,29,39H,28H2,1-13H3,(H,47,48,49)
• InChIKey: GGQBRSAIQREVTN-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.02
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid?

The IUPAC name of 5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid (CID 123345726) is 5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid.

What is the SMILES notation for 5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid?

The canonical SMILES for 5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid is CC(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)c(-c2ccc(C(=O)Oc3ccc(C(CC(C)(C)C)C(C)(C)C)cc3)c(S(=O)(=O)O)c2)c1.

What is the InChIKey of 5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid?

The InChIKey is GGQBRSAIQREVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58O5S/c1-29(30-14-20-34(21-15-30)43(5,6)7)32-19-25-38(44(8,9)10)37(26-32)33-18-24-36(40(27-33)51(47,48)49)41(46)50-35-22-16-31(17-23-35)39(45(11,12)13)28-42(2,3)4/h14-27,29,39H,28H2,1-13H3,(H,47,48,49).

What are the key properties of 5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid?

5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid has a molecular weight of 711.02 g/mol, XLogP of 12.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-tert-butyl-5-[1-(4-tert-butylphenyl)ethyl]phenyl]-2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]carbonylbenzenesulfonic acid is sourced from PubChem (CID 123345726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).