3-(4-sulfanylphenoxy)carbonyloctadecanoic acid

C25H40O4S — CID 139940833

IUPAC3-(4-sulfanylphenoxy)carbonyloctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)Oc1ccc(S)cc1
InChIInChI=1S/C25H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(20-24(26)27)25(28)29-22-16-18-23(30)19-17-22/h16-19,21,30H,2-15,20H2,1H3,(H,26,27)
InChIKeyHAXMATMGYUJURO-UHFFFAOYSA-N
MW436.66 g/mol
LogP7.45
Rot. Bonds18

About 3-(4-sulfanylphenoxy)carbonyloctadecanoic acid

3-(4-sulfanylphenoxy)carbonyloctadecanoic acid (PubChem CID 139940833) has the molecular formula C25H40O4S and a molecular weight of 436.66 g/mol. Its IUPAC name is 3-(4-sulfanylphenoxy)carbonyloctadecanoic acid.

Molecular Properties

Compound Name3-(4-sulfanylphenoxy)carbonyloctadecanoic acid
PubChem CID139940833
Molecular FormulaC25H40O4S
Molecular Weight436.66 g/mol
Exact Mass436.26
IUPAC Name3-(4-sulfanylphenoxy)carbonyloctadecanoic acid
SMILESCCCCCCCCCCCCCCCC(CC(=O)O)C(=O)Oc1ccc(S)cc1
InChIInChI=1S/C25H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(20-24(26)27)25(28)29-22-16-18-23(30)19-17-22/h16-19,21,30H,2-15,20H2,1H3,(H,26,27)
InChIKeyHAXMATMGYUJURO-UHFFFAOYSA-N
XLogP7.45
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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3-(2-sulfanylethoxycarbonyl)pentadecanoic acid
CID 139940801
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
3-sulfanylcarbonylundecanoic acid
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phenyl 2-ethylhexanoate
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(2R)-2-dodecylbutanedioic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfanylphenoxy)carbonyloctadecanoic acid?
The IUPAC name of 3-(4-sulfanylphenoxy)carbonyloctadecanoic acid (CID 139940833) is 3-(4-sulfanylphenoxy)carbonyloctadecanoic acid.
What is the SMILES notation for 3-(4-sulfanylphenoxy)carbonyloctadecanoic acid?
The canonical SMILES for 3-(4-sulfanylphenoxy)carbonyloctadecanoic acid is CCCCCCCCCCCCCCCC(CC(=O)O)C(=O)Oc1ccc(S)cc1.
What is the InChIKey of 3-(4-sulfanylphenoxy)carbonyloctadecanoic acid?
The InChIKey is HAXMATMGYUJURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(20-24(26)27)25(28)29-22-16-18-23(30)19-17-22/h16-19,21,30H,2-15,20H2,1H3,(H,26,27).
What are the key properties of 3-(4-sulfanylphenoxy)carbonyloctadecanoic acid?
3-(4-sulfanylphenoxy)carbonyloctadecanoic acid has a molecular weight of 436.66 g/mol, XLogP of 7.45, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfanylphenoxy)carbonyloctadecanoic acid is sourced from PubChem (CID 139940833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).