sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate

C21H33NaO5S — CID 88632907

IUPACsodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate
SMILESCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)[O-])=CC1=O.[Na+]
InChIInChI=1S/C21H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-20(23)21(17-19(18)22)27(24,25)26;/h16-17H,2-15H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyXTWXZLJTWJPEOU-UHFFFAOYSA-M
MW420.55 g/mol
LogP1.98
Rot. Bonds15

About sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate

sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate (PubChem CID 88632907) has the molecular formula C21H33NaO5S and a molecular weight of 420.55 g/mol. Its IUPAC name is sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate
PubChem CID88632907
Molecular FormulaC21H33NaO5S
Molecular Weight420.55 g/mol
Exact Mass420.19
IUPAC Namesodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate
SMILESCCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)[O-])=CC1=O.[Na+]
InChIInChI=1S/C21H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-20(23)21(17-19(18)22)27(24,25)26;/h16-17H,2-15H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyXTWXZLJTWJPEOU-UHFFFAOYSA-M
XLogP1.98
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 51.98
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 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate?
The IUPAC name of sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate (CID 88632907) is sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate.
What is the SMILES notation for sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate?
The canonical SMILES for sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate is CCCCCCCCCCCCCCCC1=CC(=O)C(S(=O)(=O)[O-])=CC1=O.[Na+].
What is the InChIKey of sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate?
The InChIKey is XTWXZLJTWJPEOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-20(23)21(17-19(18)22)27(24,25)26;/h16-17H,2-15H2,1H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate?
sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate has a molecular weight of 420.55 g/mol, XLogP of 1.98, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,6-dioxo-4-pentadecylcyclohexa-1,4-diene-1-sulfonate is sourced from PubChem (CID 88632907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).