benzenesulfonyl icos-2-enoate

C26H42O4S — CID 142647317

IUPACbenzenesulfonyl icos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26(27)30-31(28,29)25-22-19-18-20-23-25/h18-24H,2-17H2,1H3
InChIKeyMLQUYYYVDDWCLL-UHFFFAOYSA-N
MW450.69 g/mol
LogP7.74
Rot. Bonds19

About benzenesulfonyl icos-2-enoate

benzenesulfonyl icos-2-enoate (PubChem CID 142647317) has the molecular formula C26H42O4S and a molecular weight of 450.69 g/mol. Its IUPAC name is benzenesulfonyl icos-2-enoate.

Molecular Properties

Compound Namebenzenesulfonyl icos-2-enoate
PubChem CID142647317
Molecular FormulaC26H42O4S
Molecular Weight450.69 g/mol
Exact Mass450.28
IUPAC Namebenzenesulfonyl icos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C26H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26(27)30-31(28,29)25-22-19-18-20-23-25/h18-24H,2-17H2,1H3
InChIKeyMLQUYYYVDDWCLL-UHFFFAOYSA-N
XLogP7.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl icos-2-enoate?
The IUPAC name of benzenesulfonyl icos-2-enoate (CID 142647317) is benzenesulfonyl icos-2-enoate.
What is the SMILES notation for benzenesulfonyl icos-2-enoate?
The canonical SMILES for benzenesulfonyl icos-2-enoate is CCCCCCCCCCCCCCCCCC=CC(=O)OS(=O)(=O)c1ccccc1.
What is the InChIKey of benzenesulfonyl icos-2-enoate?
The InChIKey is MLQUYYYVDDWCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-26(27)30-31(28,29)25-22-19-18-20-23-25/h18-24H,2-17H2,1H3.
What are the key properties of benzenesulfonyl icos-2-enoate?
benzenesulfonyl icos-2-enoate has a molecular weight of 450.69 g/mol, XLogP of 7.74, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl icos-2-enoate is sourced from PubChem (CID 142647317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).