ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate

C16H15ClO5S — CID 11121795

IUPACethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO5S/c1-2-21-16(18)11-23(19,20)15-9-7-14(8-10-15)22-13-5-3-12(17)4-6-13/h3-10H,2,11H2,1H3
InChIKeyNZOOJCYLZZNIMG-UHFFFAOYSA-N
MW354.81 g/mol
LogP3.47
Rot. Bonds6

About ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate

ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate (PubChem CID 11121795) has the molecular formula C16H15ClO5S and a molecular weight of 354.81 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate
PubChem CID11121795
Molecular FormulaC16H15ClO5S
Molecular Weight354.81 g/mol
Exact Mass354.03
IUPAC Nameethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO5S/c1-2-21-16(18)11-23(19,20)15-9-7-14(8-10-15)22-13-5-3-12(17)4-6-13/h3-10H,2,11H2,1H3
InChIKeyNZOOJCYLZZNIMG-UHFFFAOYSA-N
XLogP3.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzene, 1,2-dichloro-4-(4-(methylsulfonyl)phenoxy)-
CID 514859
Sulfonyldi(4,1-phenylene) diacetate
CID 228533
Cmdc.202100576, 7b
CID 156907363
2-[4-[4-(Carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
CID 656313
3-[4-(4-Chloro-phenoxy)-benzenesulfonyl]-N-hydroxy-propionamide
CID 44404552
Benzene, 1-chloro-4-(4-(methylsulfonyl)phenoxy)-
CID 514875
Benzene, 1-chloro-2-(4-(methylsulfonyl)phenoxy)-
CID 514884
Acetic acid 4-(4-chloro-benzenesulfonyl)-phenyl ester
CID 540860
4-(4-Chlorophenoxy)benzene-1-sulfonyl chloride
CID 2757750
Benzene, 1-chloro-3-(4-(methylsulfonyl)phenoxy)-
CID 514883
2-[4-[3-(3-Chlorophenoxy)propoxy]phenyl]sulfonylacetic acid
CID 145986458
Methyl 3-{4-[4-(3-methoxy-3-oxopropanesulfonyl)phenoxy]benzenesulfonyl}propanoate
CID 1378976

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate (CID 11121795) is ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate?
The InChIKey is NZOOJCYLZZNIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5S/c1-2-21-16(18)11-23(19,20)15-9-7-14(8-10-15)22-13-5-3-12(17)4-6-13/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate?
ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate has a molecular weight of 354.81 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chlorophenoxy)phenyl]sulfonylacetate is sourced from PubChem (CID 11121795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).