4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid

C24H40O5S — CID 23057787

IUPAC4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C)C1=CC(=O)C(S(=O)(=O)O)=CC1=O
InChIInChI=1S/C24H40O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21-18-23(26)24(19-22(21)25)30(27,28)29/h18-20H,3-17H2,1-2H3,(H,27,28,29)
InChIKeyFOJNBOAANMBFRZ-UHFFFAOYSA-N
MW440.65 g/mol
LogP6.34
Rot. Bonds17

About 4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid

4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid (PubChem CID 23057787) has the molecular formula C24H40O5S and a molecular weight of 440.65 g/mol. Its IUPAC name is 4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid
PubChem CID23057787
Molecular FormulaC24H40O5S
Molecular Weight440.65 g/mol
Exact Mass440.26
IUPAC Name4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCC(C)C1=CC(=O)C(S(=O)(=O)O)=CC1=O
InChIInChI=1S/C24H40O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21-18-23(26)24(19-22(21)25)30(27,28)29/h18-20H,3-17H2,1-2H3,(H,27,28,29)
InChIKeyFOJNBOAANMBFRZ-UHFFFAOYSA-N
XLogP6.34
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.65
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid?
The IUPAC name of 4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid (CID 23057787) is 4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid.
What is the SMILES notation for 4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid?
The canonical SMILES for 4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid is CCCCCCCCCCCCCCCCC(C)C1=CC(=O)C(S(=O)(=O)O)=CC1=O.
What is the InChIKey of 4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid?
The InChIKey is FOJNBOAANMBFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21-18-23(26)24(19-22(21)25)30(27,28)29/h18-20H,3-17H2,1-2H3,(H,27,28,29).
What are the key properties of 4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid?
4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid has a molecular weight of 440.65 g/mol, XLogP of 6.34, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecan-2-yl-3,6-dioxocyclohexa-1,4-diene-1-sulfonic acid is sourced from PubChem (CID 23057787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).