sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate

C24H39NaO5S — CID 88770724

IUPACsodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)[O-])=CC1=O.[Na+]
InChIInChI=1S/C24H40O5S.Na/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;/h19-20H,2-18H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyXNXCNKLHWJGTOZ-UHFFFAOYSA-M
MW462.63 g/mol
LogP3.15
Rot. Bonds18

About sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate

sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate (PubChem CID 88770724) has the molecular formula C24H39NaO5S and a molecular weight of 462.63 g/mol. Its IUPAC name is sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate
PubChem CID88770724
Molecular FormulaC24H39NaO5S
Molecular Weight462.63 g/mol
Exact Mass462.24
IUPAC Namesodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)[O-])=CC1=O.[Na+]
InChIInChI=1S/C24H40O5S.Na/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;/h19-20H,2-18H2,1H3,(H,27,28,29);/q;+1/p-1
InChIKeyXNXCNKLHWJGTOZ-UHFFFAOYSA-M
XLogP3.15
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate?
The IUPAC name of sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate (CID 88770724) is sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate.
What is the SMILES notation for sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate?
The canonical SMILES for sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate is CCCCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)[O-])=CC1=O.[Na+].
What is the InChIKey of sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate?
The InChIKey is XNXCNKLHWJGTOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H40O5S.Na/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;/h19-20H,2-18H2,1H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate?
sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate has a molecular weight of 462.63 g/mol, XLogP of 3.15, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-octadecyl-3,6-dioxocyclohexa-1,4-diene-1-sulfonate is sourced from PubChem (CID 88770724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).