[4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate

C24H34O3S — CID 19006640

IUPAC[4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H34O3S/c1-22(2,3)17-24(7,8)19-9-13-20(14-10-19)27-28(25,26)21-15-11-18(12-16-21)23(4,5)6/h9-16H,17H2,1-8H3
InChIKeyCTFCPHJXQSWEQH-UHFFFAOYSA-N
MW402.60 g/mol
LogP6.47
Rot. Bonds5

About [4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate

[4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate (PubChem CID 19006640) has the molecular formula C24H34O3S and a molecular weight of 402.60 g/mol. Its IUPAC name is [4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate
PubChem CID19006640
Molecular FormulaC24H34O3S
Molecular Weight402.60 g/mol
Exact Mass402.22
IUPAC Name[4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H34O3S/c1-22(2,3)17-24(7,8)19-9-13-20(14-10-19)27-28(25,26)21-15-11-18(12-16-21)23(4,5)6/h9-16H,17H2,1-8H3
InChIKeyCTFCPHJXQSWEQH-UHFFFAOYSA-N
XLogP6.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate?
The IUPAC name of [4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate (CID 19006640) is [4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate.
What is the SMILES notation for [4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate?
The canonical SMILES for [4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate is CC(C)(C)CC(C)(C)c1ccc(OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate?
The InChIKey is CTFCPHJXQSWEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3S/c1-22(2,3)17-24(7,8)19-9-13-20(14-10-19)27-28(25,26)21-15-11-18(12-16-21)23(4,5)6/h9-16H,17H2,1-8H3.
What are the key properties of [4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate?
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate has a molecular weight of 402.60 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4,4-trimethylpentan-2-yl)phenyl] 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 19006640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).