[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate

C22H28O5S — CID 23320388

IUPAC[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C22H28O5S/c1-2-3-4-5-6-7-8-9-22(24)27-19-12-16-21(17-13-19)28(25,26)20-14-10-18(23)11-15-20/h10-17,23H,2-9H2,1H3
InChIKeyKDJSZMSOSIWZLY-UHFFFAOYSA-N
MW404.53 g/mol
LogP5.27
Rot. Bonds11

About [4-(4-hydroxyphenyl)sulfonylphenyl] decanoate

[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate (PubChem CID 23320388) has the molecular formula C22H28O5S and a molecular weight of 404.53 g/mol. Its IUPAC name is [4-(4-hydroxyphenyl)sulfonylphenyl] decanoate.

Molecular Properties

Compound Name[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
PubChem CID23320388
Molecular FormulaC22H28O5S
Molecular Weight404.53 g/mol
Exact Mass404.17
IUPAC Name[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
SMILESCCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C22H28O5S/c1-2-3-4-5-6-7-8-9-22(24)27-19-12-16-21(17-13-19)28(25,26)20-14-10-18(23)11-15-20/h10-17,23H,2-9H2,1H3
InChIKeyKDJSZMSOSIWZLY-UHFFFAOYSA-N
XLogP5.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
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

4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562
4-hexanoyloxybenzenesulfonic acid
CID 12010409
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] tetradecanoate
CID 71326283
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxyphenyl)sulfonylphenyl] decanoate?
The IUPAC name of [4-(4-hydroxyphenyl)sulfonylphenyl] decanoate (CID 23320388) is [4-(4-hydroxyphenyl)sulfonylphenyl] decanoate.
What is the SMILES notation for [4-(4-hydroxyphenyl)sulfonylphenyl] decanoate?
The canonical SMILES for [4-(4-hydroxyphenyl)sulfonylphenyl] decanoate is CCCCCCCCCC(=O)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-(4-hydroxyphenyl)sulfonylphenyl] decanoate?
The InChIKey is KDJSZMSOSIWZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5S/c1-2-3-4-5-6-7-8-9-22(24)27-19-12-16-21(17-13-19)28(25,26)20-14-10-18(23)11-15-20/h10-17,23H,2-9H2,1H3.
What are the key properties of [4-(4-hydroxyphenyl)sulfonylphenyl] decanoate?
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate has a molecular weight of 404.53 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxyphenyl)sulfonylphenyl] decanoate is sourced from PubChem (CID 23320388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).