4-[(Z)-dodec-6-enyl]benzenesulfonic acid

C18H28O3S — CID 138394953

IUPAC4-[(Z)-dodec-6-enyl]benzenesulfonic acid
SMILESCCCCC/C=C\CCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H28O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h6-7,13-16H,2-5,8-12H2,1H3,(H,19,20,21)/b7-6-
InChIKeyGNUHSLHKUOXNTN-SREVYHEPSA-N
MW324.49 g/mol
LogP5.17
Rot. Bonds11

About 4-[(Z)-dodec-6-enyl]benzenesulfonic acid

4-[(Z)-dodec-6-enyl]benzenesulfonic acid (PubChem CID 138394953) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is 4-[(Z)-dodec-6-enyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(Z)-dodec-6-enyl]benzenesulfonic acid
PubChem CID138394953
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name4-[(Z)-dodec-6-enyl]benzenesulfonic acid
SMILESCCCCC/C=C\CCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H28O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h6-7,13-16H,2-5,8-12H2,1H3,(H,19,20,21)/b7-6-
InChIKeyGNUHSLHKUOXNTN-SREVYHEPSA-N
XLogP5.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
1-ethenylsulfonyl-4-[(Z)-octadec-9-enyl]benzene
CID 70565875
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
sodium;hypochlorous acid;4-tetradecylbenzenesulfonic acid
CID 22053348
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
N-butylbutan-1-amine;4-dodecylbenzenesulfonic acid
CID 173355356
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
N'-(2-aminoethyl)ethane-1,2-diamine;4-dodecylbenzenesulfonic acid
CID 138394865
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-dodec-6-enyl]benzenesulfonic acid?
The IUPAC name of 4-[(Z)-dodec-6-enyl]benzenesulfonic acid (CID 138394953) is 4-[(Z)-dodec-6-enyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(Z)-dodec-6-enyl]benzenesulfonic acid?
The canonical SMILES for 4-[(Z)-dodec-6-enyl]benzenesulfonic acid is CCCCC/C=C\CCCCCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(Z)-dodec-6-enyl]benzenesulfonic acid?
The InChIKey is GNUHSLHKUOXNTN-SREVYHEPSA-N. The full InChI is InChI=1S/C18H28O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h6-7,13-16H,2-5,8-12H2,1H3,(H,19,20,21)/b7-6-.
What are the key properties of 4-[(Z)-dodec-6-enyl]benzenesulfonic acid?
4-[(Z)-dodec-6-enyl]benzenesulfonic acid has a molecular weight of 324.49 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-dodec-6-enyl]benzenesulfonic acid is sourced from PubChem (CID 138394953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).