ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate

C23H22O4S — CID 11825389

IUPACethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate
SMILESCCOC(=O)C(c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22O4S/c1-3-27-23(24)22(28(25,26)21-15-9-17(2)10-16-21)20-13-11-19(12-14-20)18-7-5-4-6-8-18/h4-16,22H,3H2,1-2H3
InChIKeyYBNHRDXUDYEFBC-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.74
Rot. Bonds6

About ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate

ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate (PubChem CID 11825389) has the molecular formula C23H22O4S and a molecular weight of 394.49 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate
PubChem CID11825389
Molecular FormulaC23H22O4S
Molecular Weight394.49 g/mol
Exact Mass394.12
IUPAC Nameethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate
SMILESCCOC(=O)C(c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H22O4S/c1-3-27-23(24)22(28(25,26)21-15-9-17(2)10-16-21)20-13-11-19(12-14-20)18-7-5-4-6-8-18/h4-16,22H,3H2,1-2H3
InChIKeyYBNHRDXUDYEFBC-UHFFFAOYSA-N
XLogP4.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate (CID 11825389) is ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate is CCOC(=O)C(c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate?
The InChIKey is YBNHRDXUDYEFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4S/c1-3-27-23(24)22(28(25,26)21-15-9-17(2)10-16-21)20-13-11-19(12-14-20)18-7-5-4-6-8-18/h4-16,22H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate?
ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate has a molecular weight of 394.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate is sourced from PubChem (CID 11825389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).