1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene

C26H42O2S — CID 70565875

IUPAC1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene
SMILESC=CS(=O)(=O)c1ccc(CCCCCCCC/C=C\CCCCCCCC)cc1
InChIInChI=1S/C26H42O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-26(24-22-25)29(27,28)4-2/h4,11-12,21-24H,2-3,5-10,13-20H2,1H3/b12-11-
InChIKeyPQYMQMCFIZVZFR-QXMHVHEDSA-N
MW418.69 g/mol
LogP8.18
Rot. Bonds18

About 1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene

1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene (PubChem CID 70565875) has the molecular formula C26H42O2S and a molecular weight of 418.69 g/mol. Its IUPAC name is 1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene.

Molecular Properties

Compound Name1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene
PubChem CID70565875
Molecular FormulaC26H42O2S
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Name1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene
SMILESC=CS(=O)(=O)c1ccc(CCCCCCCC/C=C\CCCCCCCC)cc1
InChIInChI=1S/C26H42O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-26(24-22-25)29(27,28)4-2/h4,11-12,21-24H,2-3,5-10,13-20H2,1H3/b12-11-
InChIKeyPQYMQMCFIZVZFR-QXMHVHEDSA-N
XLogP8.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
1-decyl-4-hex-5-enylbenzene
CID 91529966
1-decyl-4-oct-7-enylbenzene
CID 91553239
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
4-nonylbenzenesulfonate
CID 15764481
nonadec-10-enylbenzene
CID 54264053
4-icosylbenzenesulfonate
CID 59513322

Frequently Asked Questions

What is the IUPAC name of 1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene?
The IUPAC name of 1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene (CID 70565875) is 1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene.
What is the SMILES notation for 1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene?
The canonical SMILES for 1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene is C=CS(=O)(=O)c1ccc(CCCCCCCC/C=C\CCCCCCCC)cc1.
What is the InChIKey of 1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene?
The InChIKey is PQYMQMCFIZVZFR-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H42O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-21-23-26(24-22-25)29(27,28)4-2/h4,11-12,21-24H,2-3,5-10,13-20H2,1H3/b12-11-.
What are the key properties of 1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene?
1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene has a molecular weight of 418.69 g/mol, XLogP of 8.18, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene is sourced from PubChem (CID 70565875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).