(2-acetylphenyl) 4-methylbenzenesulfonate

C15H14O4S — CID 2817419

IUPAC(2-acetylphenyl) 4-methylbenzenesulfonate
SMILESCC(=O)c1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H14O4S/c1-11-7-9-13(10-8-11)20(17,18)19-15-6-4-3-5-14(15)12(2)16/h3-10H,1-2H3
InChIKeyATAZYCANNDNXFH-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.97
Rot. Bonds4

About (2-acetylphenyl) 4-methylbenzenesulfonate

(2-acetylphenyl) 4-methylbenzenesulfonate (PubChem CID 2817419) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is (2-acetylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-acetylphenyl) 4-methylbenzenesulfonate
PubChem CID2817419
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name(2-acetylphenyl) 4-methylbenzenesulfonate
SMILESCC(=O)c1ccccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H14O4S/c1-11-7-9-13(10-8-11)20(17,18)19-15-6-4-3-5-14(15)12(2)16/h3-10H,1-2H3
InChIKeyATAZYCANNDNXFH-UHFFFAOYSA-N
XLogP2.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
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 (2-acetylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-acetylphenyl) 4-methylbenzenesulfonate (CID 2817419) is (2-acetylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-acetylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-acetylphenyl) 4-methylbenzenesulfonate is CC(=O)c1ccccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2-acetylphenyl) 4-methylbenzenesulfonate?
The InChIKey is ATAZYCANNDNXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-11-7-9-13(10-8-11)20(17,18)19-15-6-4-3-5-14(15)12(2)16/h3-10H,1-2H3.
What are the key properties of (2-acetylphenyl) 4-methylbenzenesulfonate?
(2-acetylphenyl) 4-methylbenzenesulfonate has a molecular weight of 290.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 2817419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).