2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid

C26H34O7S — CID 19070378

IUPAC2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C26H34O7S/c1-3-4-5-6-7-8-9-10-11-25(26(28)29)33-22-14-18-24(19-15-22)34(30,31)23-16-12-21(13-17-23)32-20(2)27/h12-19,25H,3-11H2,1-2H3,(H,28,29)
InChIKeyDTALFWVPCKEZKJ-UHFFFAOYSA-N
MW490.62 g/mol
LogP5.81
Rot. Bonds15

About 2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid

2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid (PubChem CID 19070378) has the molecular formula C26H34O7S and a molecular weight of 490.62 g/mol. Its IUPAC name is 2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid.

Molecular Properties

Compound Name2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid
PubChem CID19070378
Molecular FormulaC26H34O7S
Molecular Weight490.62 g/mol
Exact Mass490.20
IUPAC Name2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid
SMILESCCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C26H34O7S/c1-3-4-5-6-7-8-9-10-11-25(26(28)29)33-22-14-18-24(19-15-22)34(30,31)23-16-12-21(13-17-23)32-20(2)27/h12-19,25H,3-11H2,1-2H3,(H,28,29)
InChIKeyDTALFWVPCKEZKJ-UHFFFAOYSA-N
XLogP5.81
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 70350230
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2-[4-[4-(dimethylaminodiazenyl)benzoyl]phenoxy]octanoic acid
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[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid?
The IUPAC name of 2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid (CID 19070378) is 2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid.
What is the SMILES notation for 2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid?
The canonical SMILES for 2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid is CCCCCCCCCCC(Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid?
The InChIKey is DTALFWVPCKEZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O7S/c1-3-4-5-6-7-8-9-10-11-25(26(28)29)33-22-14-18-24(19-15-22)34(30,31)23-16-12-21(13-17-23)32-20(2)27/h12-19,25H,3-11H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid?
2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid has a molecular weight of 490.62 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyloxyphenyl)sulfonylphenoxy]dodecanoic acid is sourced from PubChem (CID 19070378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).