ethyl 2-(benzenesulfonylmethyl)benzoate

C16H16O4S — CID 16664460

IUPACethyl 2-(benzenesulfonylmethyl)benzoate
SMILESCCOC(=O)c1ccccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O4S/c1-2-20-16(17)15-11-7-6-8-13(15)12-21(18,19)14-9-4-3-5-10-14/h3-11H,2,12H2,1H3
InChIKeyCFQKUGNGWMFXLR-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.84
Rot. Bonds5

About ethyl 2-(benzenesulfonylmethyl)benzoate

ethyl 2-(benzenesulfonylmethyl)benzoate (PubChem CID 16664460) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 2-(benzenesulfonylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfonylmethyl)benzoate
PubChem CID16664460
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Nameethyl 2-(benzenesulfonylmethyl)benzoate
SMILESCCOC(=O)c1ccccc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O4S/c1-2-20-16(17)15-11-7-6-8-13(15)12-21(18,19)14-9-4-3-5-10-14/h3-11H,2,12H2,1H3
InChIKeyCFQKUGNGWMFXLR-UHFFFAOYSA-N
XLogP2.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfonylmethyl)benzoate?
The IUPAC name of ethyl 2-(benzenesulfonylmethyl)benzoate (CID 16664460) is ethyl 2-(benzenesulfonylmethyl)benzoate.
What is the SMILES notation for ethyl 2-(benzenesulfonylmethyl)benzoate?
The canonical SMILES for ethyl 2-(benzenesulfonylmethyl)benzoate is CCOC(=O)c1ccccc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfonylmethyl)benzoate?
The InChIKey is CFQKUGNGWMFXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-2-20-16(17)15-11-7-6-8-13(15)12-21(18,19)14-9-4-3-5-10-14/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 2-(benzenesulfonylmethyl)benzoate?
ethyl 2-(benzenesulfonylmethyl)benzoate has a molecular weight of 304.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfonylmethyl)benzoate is sourced from PubChem (CID 16664460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).