methyl 20-oxoicosane-1-sulfonate

C21H42O4S — CID 22890276

IUPACmethyl 20-oxoicosane-1-sulfonate
SMILESCOS(=O)(=O)CCCCCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C21H42O4S/c1-25-26(23,24)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h20H,2-19,21H2,1H3
InChIKeyFMXVQNPPNLKVQT-UHFFFAOYSA-N
MW390.63 g/mol
LogP6.18
Rot. Bonds21

About methyl 20-oxoicosane-1-sulfonate

methyl 20-oxoicosane-1-sulfonate (PubChem CID 22890276) has the molecular formula C21H42O4S and a molecular weight of 390.63 g/mol. Its IUPAC name is methyl 20-oxoicosane-1-sulfonate.

Molecular Properties

Compound Namemethyl 20-oxoicosane-1-sulfonate
PubChem CID22890276
Molecular FormulaC21H42O4S
Molecular Weight390.63 g/mol
Exact Mass390.28
IUPAC Namemethyl 20-oxoicosane-1-sulfonate
SMILESCOS(=O)(=O)CCCCCCCCCCCCCCCCCCCC=O
InChIInChI=1S/C21H42O4S/c1-25-26(23,24)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h20H,2-19,21H2,1H3
InChIKeyFMXVQNPPNLKVQT-UHFFFAOYSA-N
XLogP6.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.63
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 20-oxoicosane-1-sulfonate?
The IUPAC name of methyl 20-oxoicosane-1-sulfonate (CID 22890276) is methyl 20-oxoicosane-1-sulfonate.
What is the SMILES notation for methyl 20-oxoicosane-1-sulfonate?
The canonical SMILES for methyl 20-oxoicosane-1-sulfonate is COS(=O)(=O)CCCCCCCCCCCCCCCCCCCC=O.
What is the InChIKey of methyl 20-oxoicosane-1-sulfonate?
The InChIKey is FMXVQNPPNLKVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4S/c1-25-26(23,24)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h20H,2-19,21H2,1H3.
What are the key properties of methyl 20-oxoicosane-1-sulfonate?
methyl 20-oxoicosane-1-sulfonate has a molecular weight of 390.63 g/mol, XLogP of 6.18, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 20-oxoicosane-1-sulfonate is sourced from PubChem (CID 22890276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).