sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate

C15H21NaO5S — CID 87836313

IUPACsodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate
SMILESCCCCCCCCC(=O)C1=CC=C(S(=O)(=O)[O-])C(=O)C1.[Na+]
InChIInChI=1S/C15H22O5S.Na/c1-2-3-4-5-6-7-8-13(16)12-9-10-15(14(17)11-12)21(18,19)20;/h9-10H,2-8,11H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyYVNLPCFNMUUDCU-UHFFFAOYSA-M
MW336.39 g/mol
LogP-0.36
Rot. Bonds9

About sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate

sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate (PubChem CID 87836313) has the molecular formula C15H21NaO5S and a molecular weight of 336.39 g/mol. Its IUPAC name is sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate
PubChem CID87836313
Molecular FormulaC15H21NaO5S
Molecular Weight336.39 g/mol
Exact Mass336.10
IUPAC Namesodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate
SMILESCCCCCCCCC(=O)C1=CC=C(S(=O)(=O)[O-])C(=O)C1.[Na+]
InChIInChI=1S/C15H22O5S.Na/c1-2-3-4-5-6-7-8-13(16)12-9-10-15(14(17)11-12)21(18,19)20;/h9-10H,2-8,11H2,1H3,(H,18,19,20);/q;+1/p-1
InChIKeyYVNLPCFNMUUDCU-UHFFFAOYSA-M
XLogP-0.36
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate?
The IUPAC name of sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate (CID 87836313) is sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate.
What is the SMILES notation for sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate?
The canonical SMILES for sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate is CCCCCCCCC(=O)C1=CC=C(S(=O)(=O)[O-])C(=O)C1.[Na+].
What is the InChIKey of sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate?
The InChIKey is YVNLPCFNMUUDCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22O5S.Na/c1-2-3-4-5-6-7-8-13(16)12-9-10-15(14(17)11-12)21(18,19)20;/h9-10H,2-8,11H2,1H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate?
sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate has a molecular weight of 336.39 g/mol, XLogP of -0.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-nonanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate is sourced from PubChem (CID 87836313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).