ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate

C16H15FO4S — CID 134952466

IUPACethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15FO4S/c1-2-21-16(18)13-10-8-12(9-11-13)15(17)22(19,20)14-6-4-3-5-7-14/h3-11,15H,2H2,1H3
InChIKeyOAUYWJURTSVWBH-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.31
Rot. Bonds5

About ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate

ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate (PubChem CID 134952466) has the molecular formula C16H15FO4S and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate
PubChem CID134952466
Molecular FormulaC16H15FO4S
Molecular Weight322.36 g/mol
Exact Mass322.07
IUPAC Nameethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(F)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15FO4S/c1-2-21-16(18)13-10-8-12(9-11-13)15(17)22(19,20)14-6-4-3-5-7-14/h3-11,15H,2H2,1H3
InChIKeyOAUYWJURTSVWBH-UHFFFAOYSA-N
XLogP3.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate?
The IUPAC name of ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate (CID 134952466) is ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate.
What is the SMILES notation for ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate?
The canonical SMILES for ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate is CCOC(=O)c1ccc(C(F)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate?
The InChIKey is OAUYWJURTSVWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO4S/c1-2-21-16(18)13-10-8-12(9-11-13)15(17)22(19,20)14-6-4-3-5-7-14/h3-11,15H,2H2,1H3.
What are the key properties of ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate?
ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate has a molecular weight of 322.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzenesulfonyl(fluoro)methyl]benzoate is sourced from PubChem (CID 134952466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).