ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate

C22H26O8S2 — CID 3092021

IUPACethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCC(=O)OCC)cc2)cc1
InChIInChI=1S/C22H26O8S2/c1-3-29-21(23)13-15-31(25,26)19-9-5-17(6-10-19)18-7-11-20(12-8-18)32(27,28)16-14-22(24)30-4-2/h5-12H,3-4,13-16H2,1-2H3
InChIKeyDLPJWODOJRUEDP-UHFFFAOYSA-N
MW482.58 g/mol
LogP2.81
Rot. Bonds11

About ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate

ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate (PubChem CID 3092021) has the molecular formula C22H26O8S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate
PubChem CID3092021
Molecular FormulaC22H26O8S2
Molecular Weight482.58 g/mol
Exact Mass482.11
IUPAC Nameethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCC(=O)OCC)cc2)cc1
InChIInChI=1S/C22H26O8S2/c1-3-29-21(23)13-15-31(25,26)19-9-5-17(6-10-19)18-7-11-20(12-8-18)32(27,28)16-14-22(24)30-4-2/h5-12H,3-4,13-16H2,1-2H3
InChIKeyDLPJWODOJRUEDP-UHFFFAOYSA-N
XLogP2.81
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate?
The IUPAC name of ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate (CID 3092021) is ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate.
What is the SMILES notation for ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate?
The canonical SMILES for ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate is CCOC(=O)CCS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)CCC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate?
The InChIKey is DLPJWODOJRUEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8S2/c1-3-29-21(23)13-15-31(25,26)19-9-5-17(6-10-19)18-7-11-20(12-8-18)32(27,28)16-14-22(24)30-4-2/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate?
ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate has a molecular weight of 482.58 g/mol, XLogP of 2.81, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-(3-ethoxy-3-oxopropyl)sulfonylphenyl]phenyl]sulfonylpropanoate is sourced from PubChem (CID 3092021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).