[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate

C26H34O4S — CID 70387412

IUPAC[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate
SMILESCCCCCCCCSc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C26H34O4S/c1-4-6-7-8-9-10-19-31-24-17-15-22(16-18-24)21-11-13-23(14-12-21)26(28)30-20(3)25(27)29-5-2/h11-18,20H,4-10,19H2,1-3H3/t20-/m0/s1
InChIKeyLAJCEALVDZICQG-FQEVSTJZSA-N
MW442.62 g/mol
LogP6.91
Rot. Bonds13

About [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate

[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate (PubChem CID 70387412) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate
PubChem CID70387412
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Name[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate
SMILESCCCCCCCCSc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C26H34O4S/c1-4-6-7-8-9-10-19-31-24-17-15-22(16-18-24)21-11-13-23(14-12-21)26(28)30-20(3)25(27)29-5-2/h11-18,20H,4-10,19H2,1-3H3/t20-/m0/s1
InChIKeyLAJCEALVDZICQG-FQEVSTJZSA-N
XLogP6.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate
CID 70389460
[(1R)-1-cyanoethyl] 4-(4-nonylsulfanylphenyl)benzoate
CID 70389092
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
[4-(4-pentylsulfanylphenyl)phenyl] 4-(4-pentylsulfanylphenyl)benzoate
CID 70387521
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
1-(4-hexylsulfanylphenyl)-2-methylpropan-1-one
CID 82164902
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 101367383
[4-[(2S)-1-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143009
[4-[1-(1-hexoxy-1-oxopropan-2-yl)oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071878
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate?
The IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate (CID 70387412) is [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate?
The canonical SMILES for [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate is CCCCCCCCSc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)OCC)cc2)cc1.
What is the InChIKey of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate?
The InChIKey is LAJCEALVDZICQG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H34O4S/c1-4-6-7-8-9-10-19-31-24-17-15-22(16-18-24)21-11-13-23(14-12-21)26(28)30-20(3)25(27)29-5-2/h11-18,20H,4-10,19H2,1-3H3/t20-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate?
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate has a molecular weight of 442.62 g/mol, XLogP of 6.91, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate is sourced from PubChem (CID 70387412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).