4-triacont-4-enoyloxybenzenesulfonic acid

C36H62O5S — CID 56612759

IUPAC4-triacont-4-enoyloxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C36H62O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36(37)41-34-30-32-35(33-31-34)42(38,39)40/h26-27,30-33H,2-25,28-29H2,1H3,(H,38,39,40)
InChIKeyMNWYPKCBEKQYHZ-UHFFFAOYSA-N
MW606.95 g/mol
LogP11.56
Rot. Bonds29

About 4-triacont-4-enoyloxybenzenesulfonic acid

4-triacont-4-enoyloxybenzenesulfonic acid (PubChem CID 56612759) has the molecular formula C36H62O5S and a molecular weight of 606.95 g/mol. Its IUPAC name is 4-triacont-4-enoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-triacont-4-enoyloxybenzenesulfonic acid
PubChem CID56612759
Molecular FormulaC36H62O5S
Molecular Weight606.95 g/mol
Exact Mass606.43
IUPAC Name4-triacont-4-enoyloxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C36H62O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36(37)41-34-30-32-35(33-31-34)42(38,39)40/h26-27,30-33H,2-25,28-29H2,1H3,(H,38,39,40)
InChIKeyMNWYPKCBEKQYHZ-UHFFFAOYSA-N
XLogP11.56
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.95
LogP ≤ 511.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-pentacos-4-enoyloxybenzenesulfonic acid
CID 56613888
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110
4-hexanoyloxybenzenesulfonic acid
CID 12010409
4-tetradec-2-enoyloxybenzenesulfonic acid
CID 56632393
4-heptadec-2-enoyloxybenzenesulfonic acid
CID 56610861
4-hex-4-enoyloxybenzenesulfonic acid
CID 56625825
4-[(Z)-octadec-9-enoxy]benzenesulfonic acid
CID 88620500
4-[7-[methyl(octanoyl)amino]heptanoyloxy]benzenesulfonic acid
CID 21129187
4-heptadec-5-en-6-yloxybenzenesulfonic acid
CID 175196983
4-[(Z)-dodec-6-enyl]benzenesulfonic acid
CID 138394953

Frequently Asked Questions

What is the IUPAC name of 4-triacont-4-enoyloxybenzenesulfonic acid?
The IUPAC name of 4-triacont-4-enoyloxybenzenesulfonic acid (CID 56612759) is 4-triacont-4-enoyloxybenzenesulfonic acid.
What is the SMILES notation for 4-triacont-4-enoyloxybenzenesulfonic acid?
The canonical SMILES for 4-triacont-4-enoyloxybenzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-triacont-4-enoyloxybenzenesulfonic acid?
The InChIKey is MNWYPKCBEKQYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36(37)41-34-30-32-35(33-31-34)42(38,39)40/h26-27,30-33H,2-25,28-29H2,1H3,(H,38,39,40).
What are the key properties of 4-triacont-4-enoyloxybenzenesulfonic acid?
4-triacont-4-enoyloxybenzenesulfonic acid has a molecular weight of 606.95 g/mol, XLogP of 11.56, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-triacont-4-enoyloxybenzenesulfonic acid is sourced from PubChem (CID 56612759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).