(4-acetamidophenyl) 4-tert-butylbenzenesulfonate

C18H21NO4S — CID 7311888

IUPAC(4-acetamidophenyl) 4-tert-butylbenzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C18H21NO4S/c1-13(20)19-15-7-9-16(10-8-15)23-24(21,22)17-11-5-14(6-12-17)18(2,3)4/h5-12H,1-4H3,(H,19,20)
InChIKeyXNZXSCZZYSVZDE-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.71
Rot. Bonds4

About (4-acetamidophenyl) 4-tert-butylbenzenesulfonate

(4-acetamidophenyl) 4-tert-butylbenzenesulfonate (PubChem CID 7311888) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4-acetamidophenyl) 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 4-tert-butylbenzenesulfonate
PubChem CID7311888
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(4-acetamidophenyl) 4-tert-butylbenzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C18H21NO4S/c1-13(20)19-15-7-9-16(10-8-15)23-24(21,22)17-11-5-14(6-12-17)18(2,3)4/h5-12H,1-4H3,(H,19,20)
InChIKeyXNZXSCZZYSVZDE-UHFFFAOYSA-N
XLogP3.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-acetamidophenyl) 4-tert-butylbenzenesulfonate?
The IUPAC name of (4-acetamidophenyl) 4-tert-butylbenzenesulfonate (CID 7311888) is (4-acetamidophenyl) 4-tert-butylbenzenesulfonate.
What is the SMILES notation for (4-acetamidophenyl) 4-tert-butylbenzenesulfonate?
The canonical SMILES for (4-acetamidophenyl) 4-tert-butylbenzenesulfonate is CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) 4-tert-butylbenzenesulfonate?
The InChIKey is XNZXSCZZYSVZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13(20)19-15-7-9-16(10-8-15)23-24(21,22)17-11-5-14(6-12-17)18(2,3)4/h5-12H,1-4H3,(H,19,20).
What are the key properties of (4-acetamidophenyl) 4-tert-butylbenzenesulfonate?
(4-acetamidophenyl) 4-tert-butylbenzenesulfonate has a molecular weight of 347.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 7311888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).