4-heptadec-2-enoyloxybenzenesulfonic acid

C23H36O5S — CID 56610861

IUPAC4-heptadec-2-enoyloxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCC=CC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(24)28-21-17-19-22(20-18-21)29(25,26)27/h15-20H,2-14H2,1H3,(H,25,26,27)
InChIKeyWLXWXRQYWCKWPG-UHFFFAOYSA-N
MW424.60 g/mol
LogP6.49
Rot. Bonds16

About 4-heptadec-2-enoyloxybenzenesulfonic acid

4-heptadec-2-enoyloxybenzenesulfonic acid (PubChem CID 56610861) has the molecular formula C23H36O5S and a molecular weight of 424.60 g/mol. Its IUPAC name is 4-heptadec-2-enoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-heptadec-2-enoyloxybenzenesulfonic acid
PubChem CID56610861
Molecular FormulaC23H36O5S
Molecular Weight424.60 g/mol
Exact Mass424.23
IUPAC Name4-heptadec-2-enoyloxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCC=CC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C23H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(24)28-21-17-19-22(20-18-21)29(25,26)27/h15-20H,2-14H2,1H3,(H,25,26,27)
InChIKeyWLXWXRQYWCKWPG-UHFFFAOYSA-N
XLogP6.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 56.49
H-Bond Donors ≤ 51
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-tetradec-2-enoyloxybenzenesulfonic acid
CID 56632393
4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888
phenyl docos-2-enoate
CID 54459055
phenyl (E)-triacont-2-enoate
CID 23321595
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]furan-2-yl]phenyl] (E)-oct-2-enoate
CID 23432260
[4-[5-[4-[(E)-oct-2-enoyl]oxyphenyl]thiophen-2-yl]phenyl] (E)-oct-2-enoate
CID 23432211
4-hexanoyloxybenzenesulfonic acid
CID 12010409

Frequently Asked Questions

What is the IUPAC name of 4-heptadec-2-enoyloxybenzenesulfonic acid?
The IUPAC name of 4-heptadec-2-enoyloxybenzenesulfonic acid (CID 56610861) is 4-heptadec-2-enoyloxybenzenesulfonic acid.
What is the SMILES notation for 4-heptadec-2-enoyloxybenzenesulfonic acid?
The canonical SMILES for 4-heptadec-2-enoyloxybenzenesulfonic acid is CCCCCCCCCCCCCCC=CC(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-heptadec-2-enoyloxybenzenesulfonic acid?
The InChIKey is WLXWXRQYWCKWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(24)28-21-17-19-22(20-18-21)29(25,26)27/h15-20H,2-14H2,1H3,(H,25,26,27).
What are the key properties of 4-heptadec-2-enoyloxybenzenesulfonic acid?
4-heptadec-2-enoyloxybenzenesulfonic acid has a molecular weight of 424.60 g/mol, XLogP of 6.49, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptadec-2-enoyloxybenzenesulfonic acid is sourced from PubChem (CID 56610861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).