sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate

C18H27NaO5S — CID 87220669

IUPACsodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate
SMILESCCCCCCCCCCCC(=O)C1C=CC=C(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C18H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-13-16(19)15-12-11-14-17(18(15)20)24(21,22)23;/h11-12,14-15H,2-10,13H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyGUKBFUZREPNYFA-UHFFFAOYSA-M
MW378.47 g/mol
LogP0.66
Rot. Bonds12

About sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate

sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate (PubChem CID 87220669) has the molecular formula C18H27NaO5S and a molecular weight of 378.47 g/mol. Its IUPAC name is sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate
PubChem CID87220669
Molecular FormulaC18H27NaO5S
Molecular Weight378.47 g/mol
Exact Mass378.15
IUPAC Namesodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate
SMILESCCCCCCCCCCCC(=O)C1C=CC=C(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C18H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-13-16(19)15-12-11-14-17(18(15)20)24(21,22)23;/h11-12,14-15H,2-10,13H2,1H3,(H,21,22,23);/q;+1/p-1
InChIKeyGUKBFUZREPNYFA-UHFFFAOYSA-M
XLogP0.66
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide
CID 140997111
trisodium;dodecyl sulfate;benzoate
CID 172740114
sodium;decanoyl sulfate;ethoxyethane
CID 155316659
calcium;dodecyl sulfate;octadecanoate
CID 88811506
sodium tetradecyl sulfate
CID 23665770
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium heptacosyl sulfate
CID 155090064
sodium pentadecyl sulfate
CID 23700089
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562

Frequently Asked Questions

What is the IUPAC name of sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate?
The IUPAC name of sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate (CID 87220669) is sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate.
What is the SMILES notation for sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate?
The canonical SMILES for sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate is CCCCCCCCCCCC(=O)C1C=CC=C(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate?
The InChIKey is GUKBFUZREPNYFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-13-16(19)15-12-11-14-17(18(15)20)24(21,22)23;/h11-12,14-15H,2-10,13H2,1H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate?
sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate has a molecular weight of 378.47 g/mol, XLogP of 0.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-dodecanoyl-6-oxocyclohexa-1,3-diene-1-sulfonate is sourced from PubChem (CID 87220669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).