(2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate

C17H20O3S — CID 12759821

IUPAC(2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)c2ccccc2)cc1
InChIInChI=1S/C17H20O3S/c1-14-9-11-16(12-10-14)21(18,19)20-13-17(2,3)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyXTKAYBBORPUMIA-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.68
Rot. Bonds5

About (2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate

(2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate (PubChem CID 12759821) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate
PubChem CID12759821
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)c2ccccc2)cc1
InChIInChI=1S/C17H20O3S/c1-14-9-11-16(12-10-14)21(18,19)20-13-17(2,3)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3
InChIKeyXTKAYBBORPUMIA-UHFFFAOYSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.68
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-methyl-2-phenylpropyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate (CID 12759821) is (2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)c2ccccc2)cc1.
What is the InChIKey of (2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate?
The InChIKey is XTKAYBBORPUMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S/c1-14-9-11-16(12-10-14)21(18,19)20-13-17(2,3)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3.
What are the key properties of (2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate?
(2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate has a molecular weight of 304.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-phenylpropyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 12759821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).