(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate

C21H18O4S — CID 11728255

IUPAC(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18O4S/c1-16-12-14-19(15-13-16)26(23,24)25-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,21H,1H3
InChIKeyDLDWUFCUUXXYTB-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.32
Rot. Bonds6

About (2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate

(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate (PubChem CID 11728255) has the molecular formula C21H18O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate
PubChem CID11728255
Molecular FormulaC21H18O4S
Molecular Weight366.44 g/mol
Exact Mass366.09
IUPAC Name(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18O4S/c1-16-12-14-19(15-13-16)26(23,24)25-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,21H,1H3
InChIKeyDLDWUFCUUXXYTB-UHFFFAOYSA-N
XLogP4.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.32
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-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate (CID 11728255) is (2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate?
The InChIKey is DLDWUFCUUXXYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O4S/c1-16-12-14-19(15-13-16)26(23,24)25-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,21H,1H3.
What are the key properties of (2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate?
(2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate has a molecular weight of 366.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,2-diphenylethyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 11728255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).