ethyl 4-(benzenesulfonyl)benzoate

C15H14O4S — CID 134951764

IUPACethyl 4-(benzenesulfonyl)benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14O4S/c1-2-19-15(16)12-8-10-14(11-9-12)20(17,18)13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKeyNJZPOWOINBSHMP-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.70
Rot. Bonds4

About ethyl 4-(benzenesulfonyl)benzoate

ethyl 4-(benzenesulfonyl)benzoate (PubChem CID 134951764) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)benzoate
PubChem CID134951764
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Nameethyl 4-(benzenesulfonyl)benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14O4S/c1-2-19-15(16)12-8-10-14(11-9-12)20(17,18)13-6-4-3-5-7-13/h3-11H,2H2,1H3
InChIKeyNJZPOWOINBSHMP-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl benzoate;sulfuryl dichloride
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CID 158970570
ethyl 4-[[benzenesulfonyl(methyl)amino]methyl]benzoate
CID 100553127
ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate
CID 2405740
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ethyl benzoate;toluene
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ethyl 4-(hydrazinesulfonyl)benzoate
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ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
ethyl 2-amino-2-[4-(benzenesulfonyl)phenyl]acetate
CID 3334065
ethyl 4-phenylsulfanylbenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)benzoate?
The IUPAC name of ethyl 4-(benzenesulfonyl)benzoate (CID 134951764) is ethyl 4-(benzenesulfonyl)benzoate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)benzoate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)benzoate is CCOC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)benzoate?
The InChIKey is NJZPOWOINBSHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-2-19-15(16)12-8-10-14(11-9-12)20(17,18)13-6-4-3-5-7-13/h3-11H,2H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonyl)benzoate?
ethyl 4-(benzenesulfonyl)benzoate has a molecular weight of 290.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)benzoate is sourced from PubChem (CID 134951764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).