[2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate

C26H34O4S — CID 54261792

IUPAC[2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CCCCCSCCCCCc1ccccc1OC(C)=O
InChIInChI=1S/C26H34O4S/c1-21(27)29-25-17-9-7-15-23(25)13-5-3-11-19-31-20-12-4-6-14-24-16-8-10-18-26(24)30-22(2)28/h7-10,15-18H,3-6,11-14,19-20H2,1-2H3
InChIKeyREAOQDQVGUEMQL-UHFFFAOYSA-N
MW442.62 g/mol
LogP6.40
Rot. Bonds14

About [2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate

[2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate (PubChem CID 54261792) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is [2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate
PubChem CID54261792
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Name[2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1CCCCCSCCCCCc1ccccc1OC(C)=O
InChIInChI=1S/C26H34O4S/c1-21(27)29-25-17-9-7-15-23(25)13-5-3-11-19-31-20-12-4-6-14-24-16-8-10-18-26(24)30-22(2)28/h7-10,15-18H,3-6,11-14,19-20H2,1-2H3
InChIKeyREAOQDQVGUEMQL-UHFFFAOYSA-N
XLogP6.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-butylphenyl)phenyl] acetate
CID 68813742
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
(2-acetyloxy-3-dodecylphenyl) acetate
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(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-hexylphenyl) propanoate
CID 173224312
[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl] acetate
CID 159421207
[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
(2-pentylphenyl) hydrogen carbonate
CID 66866102
[2-[3-[4-[3-(2-acetyloxyphenyl)propyl]-2,4,6-trimethyl-6-[3-(2-prop-1-en-2-yloxyphenyl)propyl]-1,3,5,2,4,6-trioxatrisilinan-2-yl]propyl]phenyl] acetate
CID 59509864

Frequently Asked Questions

What is the IUPAC name of [2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate?
The IUPAC name of [2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate (CID 54261792) is [2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate.
What is the SMILES notation for [2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate?
The canonical SMILES for [2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate is CC(=O)Oc1ccccc1CCCCCSCCCCCc1ccccc1OC(C)=O.
What is the InChIKey of [2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate?
The InChIKey is REAOQDQVGUEMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4S/c1-21(27)29-25-17-9-7-15-23(25)13-5-3-11-19-31-20-12-4-6-14-24-16-8-10-18-26(24)30-22(2)28/h7-10,15-18H,3-6,11-14,19-20H2,1-2H3.
What are the key properties of [2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate?
[2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate has a molecular weight of 442.62 g/mol, XLogP of 6.40, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[5-(2-acetyloxyphenyl)pentylsulfanyl]pentyl]phenyl] acetate is sourced from PubChem (CID 54261792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).