4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol

C22H44O3S — CID 23338528

IUPAC4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol
SMILESCCCCCCCCCCCCCCC/C=C(\C)S(=O)(=O)CCCCO
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/h19,23H,3-18,20-21H2,1-2H3/b22-19+
InChIKeyVYFVHXZQJVPAPE-ZBJSNUHESA-N
MW388.66 g/mol
LogP6.56
Rot. Bonds19

About 4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol

4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol (PubChem CID 23338528) has the molecular formula C22H44O3S and a molecular weight of 388.66 g/mol. Its IUPAC name is 4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol.

Molecular Properties

Compound Name4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol
PubChem CID23338528
Molecular FormulaC22H44O3S
Molecular Weight388.66 g/mol
Exact Mass388.30
IUPAC Name4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol
SMILESCCCCCCCCCCCCCCC/C=C(\C)S(=O)(=O)CCCCO
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/h19,23H,3-18,20-21H2,1-2H3/b22-19+
InChIKeyVYFVHXZQJVPAPE-ZBJSNUHESA-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-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol?
The IUPAC name of 4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol (CID 23338528) is 4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol.
What is the SMILES notation for 4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol?
The canonical SMILES for 4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol is CCCCCCCCCCCCCCC/C=C(\C)S(=O)(=O)CCCCO.
What is the InChIKey of 4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol?
The InChIKey is VYFVHXZQJVPAPE-ZBJSNUHESA-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/h19,23H,3-18,20-21H2,1-2H3/b22-19+.
What are the key properties of 4-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol?
4-[(E)-octadec-2-en-2-yl]sulfonylbutan-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-[(E)-octadec-2-en-2-yl]sulfonylbutan-1-ol is sourced from PubChem (CID 23338528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).