ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate

C17H17ClO5S — CID 2778911

IUPACethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO5S/c1-2-22-17(19)11-23-16-6-4-3-5-13(16)12-24(20,21)15-9-7-14(18)8-10-15/h3-10H,2,11-12H2,1H3
InChIKeyKJZCGMLGGSQSCY-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.26
Rot. Bonds7

About ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate

ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate (PubChem CID 2778911) has the molecular formula C17H17ClO5S and a molecular weight of 368.84 g/mol. Its IUPAC name is ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate
PubChem CID2778911
Molecular FormulaC17H17ClO5S
Molecular Weight368.84 g/mol
Exact Mass368.05
IUPAC Nameethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO5S/c1-2-22-17(19)11-23-16-6-4-3-5-13(16)12-24(20,21)15-9-7-14(18)8-10-15/h3-10H,2,11-12H2,1H3
InChIKeyKJZCGMLGGSQSCY-UHFFFAOYSA-N
XLogP3.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate (CID 2778911) is ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate is CCOC(=O)COc1ccccc1CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate?
The InChIKey is KJZCGMLGGSQSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO5S/c1-2-22-17(19)11-23-16-6-4-3-5-13(16)12-24(20,21)15-9-7-14(18)8-10-15/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate?
ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate has a molecular weight of 368.84 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-chlorophenyl)sulfonylmethyl]phenoxy]acetate is sourced from PubChem (CID 2778911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).