Tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate

C₂₉H₄₃NO₅S — CID 147429719

About Tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate

Tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate (PubChem CID 147429719) has the molecular formula C₂₉H₄₃NO₅S and a molecular weight of 517.73 g/mol. Its IUPAC name is tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate.

Molecular Properties

• Compound Name: Tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate
• PubChem CID: 147429719
• Molecular Formula: C₂₉H₄₃NO₅S
• Molecular Weight: 517.73 g/mol
• Exact Mass: 517.29
• IUPAC Name: tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate
• SMILES: CC(C)(CCCCc1ccc(COc2ccc(S(N)(=O)=O)cc2)cc1)CC(C)(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H43NO5S/c1-27(2,3)35-26(31)29(6,7)21-28(4,5)19-9-8-10-22-11-13-23(14-12-22)20-34-24-15-17-25(18-16-24)36(30,32)33/h11-18H,8-10,19-21H2,1-7H3,(H2,30,32,33)
• InChIKey: DUCABUXXTHGTRX-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 95.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.73
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate?

The IUPAC name of Tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate (CID 147429719) is tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate.

What is the SMILES notation for Tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate?

The canonical SMILES for Tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate is CC(C)(CCCCc1ccc(COc2ccc(S(N)(=O)=O)cc2)cc1)CC(C)(C)C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate?

The InChIKey is DUCABUXXTHGTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO5S/c1-27(2,3)35-26(31)29(6,7)21-28(4,5)19-9-8-10-22-11-13-23(14-12-22)20-34-24-15-17-25(18-16-24)36(30,32)33/h11-18H,8-10,19-21H2,1-7H3,(H2,30,32,33).

What are the key properties of Tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate?

Tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate has a molecular weight of 517.73 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2,2,4,4-tetramethyl-8-[4-[(4-sulfamoylphenoxy)methyl]phenyl]octanoate is sourced from PubChem (CID 147429719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147429719 — identifiers, structure, computed properties (public domain)

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