dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate

C27H43NO4S — CID 53439074

IUPACdodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCCCCCCCCCCCOC(=O)C(=CC=CN(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H43NO4S/c1-4-7-8-9-10-11-12-13-14-18-24-32-27(29)26(22-19-23-28(5-2)6-3)33(30,31)25-20-16-15-17-21-25/h15-17,19-23H,4-14,18,24H2,1-3H3
InChIKeyQYOVKBLQFHTMEW-UHFFFAOYSA-N
MW477.71 g/mol
LogP6.66
Rot. Bonds18

About dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate

dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (PubChem CID 53439074) has the molecular formula C27H43NO4S and a molecular weight of 477.71 g/mol. Its IUPAC name is dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namedodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
PubChem CID53439074
Molecular FormulaC27H43NO4S
Molecular Weight477.71 g/mol
Exact Mass477.29
IUPAC Namedodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
SMILESCCCCCCCCCCCCOC(=O)C(=CC=CN(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H43NO4S/c1-4-7-8-9-10-11-12-13-14-18-24-32-27(29)26(22-19-23-28(5-2)6-3)33(30,31)25-20-16-15-17-21-25/h15-17,19-23H,4-14,18,24H2,1-3H3
InChIKeyQYOVKBLQFHTMEW-UHFFFAOYSA-N
XLogP6.66
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The IUPAC name of dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate (CID 53439074) is dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate.
What is the SMILES notation for dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The canonical SMILES for dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is CCCCCCCCCCCCOC(=O)C(=CC=CN(CC)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
The InChIKey is QYOVKBLQFHTMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO4S/c1-4-7-8-9-10-11-12-13-14-18-24-32-27(29)26(22-19-23-28(5-2)6-3)33(30,31)25-20-16-15-17-21-25/h15-17,19-23H,4-14,18,24H2,1-3H3.
What are the key properties of dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate?
dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate has a molecular weight of 477.71 g/mol, XLogP of 6.66, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate is sourced from PubChem (CID 53439074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).