(4-acetamidophenyl) 4-methylbenzenesulfonate

C15H15NO4S — CID 4278167

IUPAC(4-acetamidophenyl) 4-methylbenzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C15H15NO4S/c1-11-3-9-15(10-4-11)21(18,19)20-14-7-5-13(6-8-14)16-12(2)17/h3-10H,1-2H3,(H,16,17)
InChIKeyQFEMKTUNQQGBNQ-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.72
Rot. Bonds4

About (4-acetamidophenyl) 4-methylbenzenesulfonate

(4-acetamidophenyl) 4-methylbenzenesulfonate (PubChem CID 4278167) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is (4-acetamidophenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 4-methylbenzenesulfonate
PubChem CID4278167
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name(4-acetamidophenyl) 4-methylbenzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C15H15NO4S/c1-11-3-9-15(10-4-11)21(18,19)20-14-7-5-13(6-8-14)16-12(2)17/h3-10H,1-2H3,(H,16,17)
InChIKeyQFEMKTUNQQGBNQ-UHFFFAOYSA-N
XLogP2.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.72
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-methylbenzenesulfonate?
The IUPAC name of (4-acetamidophenyl) 4-methylbenzenesulfonate (CID 4278167) is (4-acetamidophenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-acetamidophenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-acetamidophenyl) 4-methylbenzenesulfonate is CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-acetamidophenyl) 4-methylbenzenesulfonate?
The InChIKey is QFEMKTUNQQGBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-11-3-9-15(10-4-11)21(18,19)20-14-7-5-13(6-8-14)16-12(2)17/h3-10H,1-2H3,(H,16,17).
What are the key properties of (4-acetamidophenyl) 4-methylbenzenesulfonate?
(4-acetamidophenyl) 4-methylbenzenesulfonate has a molecular weight of 305.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 4278167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).