2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid

C28H42O3S — CID 150392559

IUPAC2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(Oc1ccc2c3c(sc2c1)CCCC3)C(=O)O
InChIInChI=1S/C28H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25(28(29)30)31-22-19-20-24-23-16-14-15-18-26(23)32-27(24)21-22/h19-21,25H,2-18H2,1H3,(H,29,30)
InChIKeyHCABLLODZDUTOX-UHFFFAOYSA-N
MW458.71 g/mol
LogP8.70
Rot. Bonds16

About 2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid

2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid (PubChem CID 150392559) has the molecular formula C28H42O3S and a molecular weight of 458.71 g/mol. Its IUPAC name is 2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid.

Molecular Properties

Compound Name2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid
PubChem CID150392559
Molecular FormulaC28H42O3S
Molecular Weight458.71 g/mol
Exact Mass458.29
IUPAC Name2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(Oc1ccc2c3c(sc2c1)CCCC3)C(=O)O
InChIInChI=1S/C28H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25(28(29)30)31-22-19-20-24-23-16-14-15-18-26(23)32-27(24)21-22/h19-21,25H,2-18H2,1H3,(H,29,30)
InChIKeyHCABLLODZDUTOX-UHFFFAOYSA-N
XLogP8.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.71
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 54239066
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CID 56969633
(2R)-2-phenoxyhexanoic acid
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2-phenoxyhexadecanethioic S-acid
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(2R)-2-(4-propan-2-ylphenoxy)hexanoic acid
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CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid
CID 19070378
2-(3-fluoro-4-methylphenoxy)pentanoic acid
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CID 70811461

Frequently Asked Questions

What is the IUPAC name of 2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid?
The IUPAC name of 2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid (CID 150392559) is 2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid.
What is the SMILES notation for 2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid?
The canonical SMILES for 2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid is CCCCCCCCCCCCCCC(Oc1ccc2c3c(sc2c1)CCCC3)C(=O)O.
What is the InChIKey of 2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid?
The InChIKey is HCABLLODZDUTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25(28(29)30)31-22-19-20-24-23-16-14-15-18-26(23)32-27(24)21-22/h19-21,25H,2-18H2,1H3,(H,29,30).
What are the key properties of 2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid?
2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid has a molecular weight of 458.71 g/mol, XLogP of 8.70, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7,8,9-tetrahydrodibenzothiophen-3-yloxy)hexadecanoic acid is sourced from PubChem (CID 150392559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).