2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid

C24H40O5S — CID 18342178

IUPAC2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCC/C=C/c1cc(O)c(S(=O)(=O)O)cc1O
InChIInChI=1S/C24H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(26)24(20-22(21)25)30(27,28)29/h17-20,25-26H,2-16H2,1H3,(H,27,28,29)/b18-17+
InChIKeyUXXHUZDOAWNYKC-ISLYRVAYSA-N
MW440.65 g/mol
LogP7.23
Rot. Bonds17

About 2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid

2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid (PubChem CID 18342178) has the molecular formula C24H40O5S and a molecular weight of 440.65 g/mol. Its IUPAC name is 2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid
PubChem CID18342178
Molecular FormulaC24H40O5S
Molecular Weight440.65 g/mol
Exact Mass440.26
IUPAC Name2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCCCCC/C=C/c1cc(O)c(S(=O)(=O)O)cc1O
InChIInChI=1S/C24H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(26)24(20-22(21)25)30(27,28)29/h17-20,25-26H,2-16H2,1H3,(H,27,28,29)/b18-17+
InChIKeyUXXHUZDOAWNYKC-ISLYRVAYSA-N
XLogP7.23
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dihydroxy-4-octadec-1-enylbenzenesulfonic acid
CID 73431211
4-dec-1-enylbenzene-1,3-diol
CID 140936059
5-dec-1-enyl-2,3-dihydroxybenzaldehyde
CID 175410539
5-tridec-1-enylbenzene-1,3-diol
CID 71328262
5-[(E)-tetradec-1-enyl]benzene-1,3-diol
CID 102403768
5-oct-1-enylbenzene-1,3-diol
CID 54079025
3-dec-1-enylbenzene-1,2-diol
CID 139606028
2-methyl-3-pentadec-1-enylphenol
CID 69052424
1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
CID 67418150
CID 173398336
CID 173398336
(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid
CID 121330534
3-hept-1-enyl-2-methylphenol
CID 140713587

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid?
The IUPAC name of 2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid (CID 18342178) is 2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid.
What is the SMILES notation for 2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid?
The canonical SMILES for 2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid is CCCCCCCCCCCCCCCC/C=C/c1cc(O)c(S(=O)(=O)O)cc1O.
What is the InChIKey of 2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid?
The InChIKey is UXXHUZDOAWNYKC-ISLYRVAYSA-N. The full InChI is InChI=1S/C24H40O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-23(26)24(20-22(21)25)30(27,28)29/h17-20,25-26H,2-16H2,1H3,(H,27,28,29)/b18-17+.
What are the key properties of 2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid?
2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid has a molecular weight of 440.65 g/mol, XLogP of 7.23, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-4-[(E)-octadec-1-enyl]benzenesulfonic acid is sourced from PubChem (CID 18342178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).