4-octadecan-2-ylsulfonylbut-3-en-1-ol

C22H44O3S — CID 57242279

IUPAC4-octadecan-2-ylsulfonylbut-3-en-1-ol
SMILESCCCCCCCCCCCCCCCCC(C)S(=O)(=O)C=CCCO
InChIInChI=1S/C22H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(2)26(24,25)21-18-17-20-23/h18,21-23H,3-17,19-20H2,1-2H3
InChIKeyFJYBBAKORAUNIA-UHFFFAOYSA-N
MW388.66 g/mol
LogP6.56
Rot. Bonds19

About 4-octadecan-2-ylsulfonylbut-3-en-1-ol

4-octadecan-2-ylsulfonylbut-3-en-1-ol (PubChem CID 57242279) has the molecular formula C22H44O3S and a molecular weight of 388.66 g/mol. Its IUPAC name is 4-octadecan-2-ylsulfonylbut-3-en-1-ol.

Molecular Properties

Compound Name4-octadecan-2-ylsulfonylbut-3-en-1-ol
PubChem CID57242279
Molecular FormulaC22H44O3S
Molecular Weight388.66 g/mol
Exact Mass388.30
IUPAC Name4-octadecan-2-ylsulfonylbut-3-en-1-ol
SMILESCCCCCCCCCCCCCCCCC(C)S(=O)(=O)C=CCCO
InChIInChI=1S/C22H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(2)26(24,25)21-18-17-20-23/h18,21-23H,3-17,19-20H2,1-2H3
InChIKeyFJYBBAKORAUNIA-UHFFFAOYSA-N
XLogP6.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octadecan-2-ylsulfonylbut-3-en-1-ol?
The IUPAC name of 4-octadecan-2-ylsulfonylbut-3-en-1-ol (CID 57242279) is 4-octadecan-2-ylsulfonylbut-3-en-1-ol.
What is the SMILES notation for 4-octadecan-2-ylsulfonylbut-3-en-1-ol?
The canonical SMILES for 4-octadecan-2-ylsulfonylbut-3-en-1-ol is CCCCCCCCCCCCCCCCC(C)S(=O)(=O)C=CCCO.
What is the InChIKey of 4-octadecan-2-ylsulfonylbut-3-en-1-ol?
The InChIKey is FJYBBAKORAUNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(2)26(24,25)21-18-17-20-23/h18,21-23H,3-17,19-20H2,1-2H3.
What are the key properties of 4-octadecan-2-ylsulfonylbut-3-en-1-ol?
4-octadecan-2-ylsulfonylbut-3-en-1-ol has a molecular weight of 388.66 g/mol, XLogP of 6.56, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecan-2-ylsulfonylbut-3-en-1-ol is sourced from PubChem (CID 57242279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).