(E)-18-oxodocos-9-ene-1-sulfonic acid

C22H42O4S — CID 87946088

IUPAC(E)-18-oxodocos-9-ene-1-sulfonic acid
SMILESCCCCC(=O)CCCCCCC/C=C/CCCCCCCCS(=O)(=O)O
InChIInChI=1S/C22H42O4S/c1-2-3-19-22(23)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-27(24,25)26/h4-5H,2-3,6-21H2,1H3,(H,24,25,26)/b5-4+
InChIKeyPELNNPVSXDEQGZ-SNAWJCMRSA-N
MW402.64 g/mol
LogP6.65
Rot. Bonds20

About (E)-18-oxodocos-9-ene-1-sulfonic acid

(E)-18-oxodocos-9-ene-1-sulfonic acid (PubChem CID 87946088) has the molecular formula C22H42O4S and a molecular weight of 402.64 g/mol. Its IUPAC name is (E)-18-oxodocos-9-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-18-oxodocos-9-ene-1-sulfonic acid
PubChem CID87946088
Molecular FormulaC22H42O4S
Molecular Weight402.64 g/mol
Exact Mass402.28
IUPAC Name(E)-18-oxodocos-9-ene-1-sulfonic acid
SMILESCCCCC(=O)CCCCCCC/C=C/CCCCCCCCS(=O)(=O)O
InChIInChI=1S/C22H42O4S/c1-2-3-19-22(23)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-27(24,25)26/h4-5H,2-3,6-21H2,1H3,(H,24,25,26)/b5-4+
InChIKeyPELNNPVSXDEQGZ-SNAWJCMRSA-N
XLogP6.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-18-oxodocos-9-ene-1-sulfonic acid?
The IUPAC name of (E)-18-oxodocos-9-ene-1-sulfonic acid (CID 87946088) is (E)-18-oxodocos-9-ene-1-sulfonic acid.
What is the SMILES notation for (E)-18-oxodocos-9-ene-1-sulfonic acid?
The canonical SMILES for (E)-18-oxodocos-9-ene-1-sulfonic acid is CCCCC(=O)CCCCCCC/C=C/CCCCCCCCS(=O)(=O)O.
What is the InChIKey of (E)-18-oxodocos-9-ene-1-sulfonic acid?
The InChIKey is PELNNPVSXDEQGZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H42O4S/c1-2-3-19-22(23)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-27(24,25)26/h4-5H,2-3,6-21H2,1H3,(H,24,25,26)/b5-4+.
What are the key properties of (E)-18-oxodocos-9-ene-1-sulfonic acid?
(E)-18-oxodocos-9-ene-1-sulfonic acid has a molecular weight of 402.64 g/mol, XLogP of 6.65, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-18-oxodocos-9-ene-1-sulfonic acid is sourced from PubChem (CID 87946088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).