sodium 3-oxoicos-11-ene-1-sulfonate

C20H37NaO4S — CID 173441530

IUPACsodium 3-oxoicos-11-ene-1-sulfonate
SMILESCCCCCCCCC=CCCCCCCCC(=O)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H38O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)18-19-25(22,23)24;/h9-10H,2-8,11-19H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyQUZKCKFNHJVYEU-UHFFFAOYSA-M
MW396.57 g/mol
LogP2.53
Rot. Bonds18

About sodium 3-oxoicos-11-ene-1-sulfonate

sodium 3-oxoicos-11-ene-1-sulfonate (PubChem CID 173441530) has the molecular formula C20H37NaO4S and a molecular weight of 396.57 g/mol. Its IUPAC name is sodium 3-oxoicos-11-ene-1-sulfonate.

Molecular Properties

Compound Namesodium 3-oxoicos-11-ene-1-sulfonate
PubChem CID173441530
Molecular FormulaC20H37NaO4S
Molecular Weight396.57 g/mol
Exact Mass396.23
IUPAC Namesodium 3-oxoicos-11-ene-1-sulfonate
SMILESCCCCCCCCC=CCCCCCCCC(=O)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H38O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)18-19-25(22,23)24;/h9-10H,2-8,11-19H2,1H3,(H,22,23,24);/q;+1/p-1
InChIKeyQUZKCKFNHJVYEU-UHFFFAOYSA-M
XLogP2.53
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-triacont-15-ene-8,23-dione
CID 11849500
methyl (Z)-3-oxoicos-11-ene-1-sulfonate
CID 174643406
(E)-nonadec-12-en-9-one
CID 15584258
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
azanium (Z)-nonadec-10-ene-1-sulfonate
CID 162350746
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
azanium [(Z)-2-oxononadec-10-enyl] sulfate
CID 141405740
sodium (E)-tritriacont-2-ene-1-sulfonate
CID 102060459
potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
CID 101283664
sodium hexadec-9-enoyl sulfate
CID 173151539
sodium 2-(2-oxotridecylamino)ethanesulfonate
CID 23688150

Frequently Asked Questions

What is the IUPAC name of sodium 3-oxoicos-11-ene-1-sulfonate?
The IUPAC name of sodium 3-oxoicos-11-ene-1-sulfonate (CID 173441530) is sodium 3-oxoicos-11-ene-1-sulfonate.
What is the SMILES notation for sodium 3-oxoicos-11-ene-1-sulfonate?
The canonical SMILES for sodium 3-oxoicos-11-ene-1-sulfonate is CCCCCCCCC=CCCCCCCCC(=O)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-oxoicos-11-ene-1-sulfonate?
The InChIKey is QUZKCKFNHJVYEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)18-19-25(22,23)24;/h9-10H,2-8,11-19H2,1H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 3-oxoicos-11-ene-1-sulfonate?
sodium 3-oxoicos-11-ene-1-sulfonate has a molecular weight of 396.57 g/mol, XLogP of 2.53, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-oxoicos-11-ene-1-sulfonate is sourced from PubChem (CID 173441530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).