4-[(Z)-octadec-9-enoxy]benzenesulfonic acid

C24H40O4S — CID 88620500

IUPAC4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-23-18-20-24(21-19-23)29(25,26)27/h9-10,18-21H,2-8,11-17,22H2,1H3,(H,25,26,27)/b10-9-
InChIKeyLYSOCLMVQZAWDF-KTKRTIGZSA-N
MW424.65 g/mol
LogP7.35
Rot. Bonds18

About 4-[(Z)-octadec-9-enoxy]benzenesulfonic acid

4-[(Z)-octadec-9-enoxy]benzenesulfonic acid (PubChem CID 88620500) has the molecular formula C24H40O4S and a molecular weight of 424.65 g/mol. Its IUPAC name is 4-[(Z)-octadec-9-enoxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
PubChem CID88620500
Molecular FormulaC24H40O4S
Molecular Weight424.65 g/mol
Exact Mass424.26
IUPAC Name4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C24H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-23-18-20-24(21-19-23)29(25,26)27/h9-10,18-21H,2-8,11-17,22H2,1H3,(H,25,26,27)/b10-9-
InChIKeyLYSOCLMVQZAWDF-KTKRTIGZSA-N
XLogP7.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

sodium;4-hexadecoxybenzenesulfonic acid;hydride
CID 173418063
azane;4-(4-pentoxyphenoxy)benzenesulfonic acid
CID 173280419
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888
4-tetradec-2-enoyloxybenzenesulfonic acid
CID 56632393
4-heptadec-2-enoyloxybenzenesulfonic acid
CID 56610861
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953
4-nonylperoxybenzenesulfonic acid
CID 57238402
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
4-(11-hydroxyundecoxy)benzenesulfonic acid
CID 71377901
3,4-bis[[(E)-dodec-6-enoxy]carbonyl]benzenesulfonic acid
CID 101308206

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-octadec-9-enoxy]benzenesulfonic acid?
The IUPAC name of 4-[(Z)-octadec-9-enoxy]benzenesulfonic acid (CID 88620500) is 4-[(Z)-octadec-9-enoxy]benzenesulfonic acid.
What is the SMILES notation for 4-[(Z)-octadec-9-enoxy]benzenesulfonic acid?
The canonical SMILES for 4-[(Z)-octadec-9-enoxy]benzenesulfonic acid is CCCCCCCC/C=C\CCCCCCCCOc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(Z)-octadec-9-enoxy]benzenesulfonic acid?
The InChIKey is LYSOCLMVQZAWDF-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-23-18-20-24(21-19-23)29(25,26)27/h9-10,18-21H,2-8,11-17,22H2,1H3,(H,25,26,27)/b10-9-.
What are the key properties of 4-[(Z)-octadec-9-enoxy]benzenesulfonic acid?
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid has a molecular weight of 424.65 g/mol, XLogP of 7.35, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-octadec-9-enoxy]benzenesulfonic acid is sourced from PubChem (CID 88620500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).