2-methylbutan-2-yl 3-tert-butylbenzenesulfonate

C15H24O3S — CID 22436772

IUPAC2-methylbutan-2-yl 3-tert-butylbenzenesulfonate
SMILESCCC(C)(C)OS(=O)(=O)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H24O3S/c1-7-15(5,6)18-19(16,17)13-10-8-9-12(11-13)14(2,3)4/h8-11H,7H2,1-6H3
InChIKeyBACPUQJPZUTXNH-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.88
Rot. Bonds4

About 2-methylbutan-2-yl 3-tert-butylbenzenesulfonate

2-methylbutan-2-yl 3-tert-butylbenzenesulfonate (PubChem CID 22436772) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-tert-butylbenzenesulfonate
PubChem CID22436772
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name2-methylbutan-2-yl 3-tert-butylbenzenesulfonate
SMILESCCC(C)(C)OS(=O)(=O)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C15H24O3S/c1-7-15(5,6)18-19(16,17)13-10-8-9-12(11-13)14(2,3)4/h8-11H,7H2,1-6H3
InChIKeyBACPUQJPZUTXNH-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.88
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 2-methylbutan-2-yl 3-tert-butylbenzenesulfonate?
The IUPAC name of 2-methylbutan-2-yl 3-tert-butylbenzenesulfonate (CID 22436772) is 2-methylbutan-2-yl 3-tert-butylbenzenesulfonate.
What is the SMILES notation for 2-methylbutan-2-yl 3-tert-butylbenzenesulfonate?
The canonical SMILES for 2-methylbutan-2-yl 3-tert-butylbenzenesulfonate is CCC(C)(C)OS(=O)(=O)c1cccc(C(C)(C)C)c1.
What is the InChIKey of 2-methylbutan-2-yl 3-tert-butylbenzenesulfonate?
The InChIKey is BACPUQJPZUTXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-7-15(5,6)18-19(16,17)13-10-8-9-12(11-13)14(2,3)4/h8-11H,7H2,1-6H3.
What are the key properties of 2-methylbutan-2-yl 3-tert-butylbenzenesulfonate?
2-methylbutan-2-yl 3-tert-butylbenzenesulfonate has a molecular weight of 284.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-tert-butylbenzenesulfonate is sourced from PubChem (CID 22436772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).