4-pentacos-4-enoyloxybenzenesulfonic acid

C31H52O5S — CID 56613888

IUPAC4-pentacos-4-enoyloxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCC=CCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C31H52O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(32)36-29-25-27-30(28-26-29)37(33,34)35/h21-22,25-28H,2-20,23-24H2,1H3,(H,33,34,35)
InChIKeyWXIQUYRBPIHOAW-UHFFFAOYSA-N
MW536.82 g/mol
LogP9.61
Rot. Bonds24

About 4-pentacos-4-enoyloxybenzenesulfonic acid

4-pentacos-4-enoyloxybenzenesulfonic acid (PubChem CID 56613888) has the molecular formula C31H52O5S and a molecular weight of 536.82 g/mol. Its IUPAC name is 4-pentacos-4-enoyloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-pentacos-4-enoyloxybenzenesulfonic acid
PubChem CID56613888
Molecular FormulaC31H52O5S
Molecular Weight536.82 g/mol
Exact Mass536.35
IUPAC Name4-pentacos-4-enoyloxybenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCC=CCCC(=O)Oc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C31H52O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(32)36-29-25-27-30(28-26-29)37(33,34)35/h21-22,25-28H,2-20,23-24H2,1H3,(H,33,34,35)
InChIKeyWXIQUYRBPIHOAW-UHFFFAOYSA-N
XLogP9.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.82
LogP ≤ 59.61
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'}

Analyze 4-pentacos-4-enoyloxybenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tridec-4-enoyloxybenzenesulfonic acid
CID 56624036
4-triacont-4-enoyloxybenzenesulfonic acid
CID 56612759
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-pentacos-4-enoyloxybenzenesulfonic acid?
The IUPAC name of 4-pentacos-4-enoyloxybenzenesulfonic acid (CID 56613888) is 4-pentacos-4-enoyloxybenzenesulfonic acid.
What is the SMILES notation for 4-pentacos-4-enoyloxybenzenesulfonic acid?
The canonical SMILES for 4-pentacos-4-enoyloxybenzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCC=CCCC(=O)Oc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-pentacos-4-enoyloxybenzenesulfonic acid?
The InChIKey is WXIQUYRBPIHOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(32)36-29-25-27-30(28-26-29)37(33,34)35/h21-22,25-28H,2-20,23-24H2,1H3,(H,33,34,35).
What are the key properties of 4-pentacos-4-enoyloxybenzenesulfonic acid?
4-pentacos-4-enoyloxybenzenesulfonic acid has a molecular weight of 536.82 g/mol, XLogP of 9.61, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentacos-4-enoyloxybenzenesulfonic acid is sourced from PubChem (CID 56613888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).