ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate

C32H46O8S — CID 3047433

IUPACethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate
SMILESCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OC(CCCCCC)C(=O)OCC)cc2)cc1)C(=O)OCC
InChIInChI=1S/C32H46O8S/c1-5-9-11-13-15-29(31(33)37-7-3)39-25-17-21-27(22-18-25)41(35,36)28-23-19-26(20-24-28)40-30(32(34)38-8-4)16-14-12-10-6-2/h17-24,29-30H,5-16H2,1-4H3
InChIKeyXXNGOXFNIMPQPJ-UHFFFAOYSA-N
MW590.78 g/mol
LogP7.08
Rot. Bonds20

About ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate

ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate (PubChem CID 3047433) has the molecular formula C32H46O8S and a molecular weight of 590.78 g/mol. Its IUPAC name is ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate
PubChem CID3047433
Molecular FormulaC32H46O8S
Molecular Weight590.78 g/mol
Exact Mass590.29
IUPAC Nameethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate
SMILESCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OC(CCCCCC)C(=O)OCC)cc2)cc1)C(=O)OCC
InChIInChI=1S/C32H46O8S/c1-5-9-11-13-15-29(31(33)37-7-3)39-25-17-21-27(22-18-25)41(35,36)28-23-19-26(20-24-28)40-30(32(34)38-8-4)16-14-12-10-6-2/h17-24,29-30H,5-16H2,1-4H3
InChIKeyXXNGOXFNIMPQPJ-UHFFFAOYSA-N
XLogP7.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate?
The IUPAC name of ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate (CID 3047433) is ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate.
What is the SMILES notation for ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate?
The canonical SMILES for ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate is CCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OC(CCCCCC)C(=O)OCC)cc2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate?
The InChIKey is XXNGOXFNIMPQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O8S/c1-5-9-11-13-15-29(31(33)37-7-3)39-25-17-21-27(22-18-25)41(35,36)28-23-19-26(20-24-28)40-30(32(34)38-8-4)16-14-12-10-6-2/h17-24,29-30H,5-16H2,1-4H3.
What are the key properties of ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate?
ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate has a molecular weight of 590.78 g/mol, XLogP of 7.08, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(1-ethoxy-1-oxooctan-2-yl)oxyphenyl]sulfonylphenoxy]octanoate is sourced from PubChem (CID 3047433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).