6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid

C24H40O6S — CID 23456836

IUPAC6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC1=C(S(=O)(=O)O)C(O)=CC(=O)C1=O
InChIInChI=1S/C24H40O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(27)21(25)19-22(26)24(20)31(28,29)30/h19,26H,2-18H2,1H3,(H,28,29,30)
InChIKeyYPMYMAWZEHNCFC-UHFFFAOYSA-N
MW456.65 g/mol
LogP6.37
Rot. Bonds18

About 6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid

6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid (PubChem CID 23456836) has the molecular formula C24H40O6S and a molecular weight of 456.65 g/mol. Its IUPAC name is 6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid
PubChem CID23456836
Molecular FormulaC24H40O6S
Molecular Weight456.65 g/mol
Exact Mass456.25
IUPAC Name6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC1=C(S(=O)(=O)O)C(O)=CC(=O)C1=O
InChIInChI=1S/C24H40O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(27)21(25)19-22(26)24(20)31(28,29)30/h19,26H,2-18H2,1H3,(H,28,29,30)
InChIKeyYPMYMAWZEHNCFC-UHFFFAOYSA-N
XLogP6.37
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.65
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid?
The IUPAC name of 6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid (CID 23456836) is 6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid.
What is the SMILES notation for 6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid?
The canonical SMILES for 6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid is CCCCCCCCCCCCCCCCCCC1=C(S(=O)(=O)O)C(O)=CC(=O)C1=O.
What is the InChIKey of 6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid?
The InChIKey is YPMYMAWZEHNCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(27)21(25)19-22(26)24(20)31(28,29)30/h19,26H,2-18H2,1H3,(H,28,29,30).
What are the key properties of 6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid?
6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid has a molecular weight of 456.65 g/mol, XLogP of 6.37, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-octadecyl-3,4-dioxocyclohexa-1,5-diene-1-sulfonic acid is sourced from PubChem (CID 23456836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).