4-(cycloicosanecarbonyloxy)benzenesulfonic acid

C27H44O5S — CID 56638838

IUPAC4-(cycloicosanecarbonyloxy)benzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)C1CCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C27H44O5S/c28-27(32-25-20-22-26(23-21-25)33(29,30)31)24-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24/h20-24H,1-19H2,(H,29,30,31)
InChIKeyNOTCVNMSZDSXIY-UHFFFAOYSA-N
MW480.71 g/mol
LogP7.88
Rot. Bonds3

About 4-(cycloicosanecarbonyloxy)benzenesulfonic acid

4-(cycloicosanecarbonyloxy)benzenesulfonic acid (PubChem CID 56638838) has the molecular formula C27H44O5S and a molecular weight of 480.71 g/mol. Its IUPAC name is 4-(cycloicosanecarbonyloxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(cycloicosanecarbonyloxy)benzenesulfonic acid
PubChem CID56638838
Molecular FormulaC27H44O5S
Molecular Weight480.71 g/mol
Exact Mass480.29
IUPAC Name4-(cycloicosanecarbonyloxy)benzenesulfonic acid
SMILESO=C(Oc1ccc(S(=O)(=O)O)cc1)C1CCCCCCCCCCCCCCCCCCC1
InChIInChI=1S/C27H44O5S/c28-27(32-25-20-22-26(23-21-25)33(29,30)31)24-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24/h20-24H,1-19H2,(H,29,30,31)
InChIKeyNOTCVNMSZDSXIY-UHFFFAOYSA-N
XLogP7.88
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.71
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cycloicosanecarbonyloxy)benzenesulfonic acid?
The IUPAC name of 4-(cycloicosanecarbonyloxy)benzenesulfonic acid (CID 56638838) is 4-(cycloicosanecarbonyloxy)benzenesulfonic acid.
What is the SMILES notation for 4-(cycloicosanecarbonyloxy)benzenesulfonic acid?
The canonical SMILES for 4-(cycloicosanecarbonyloxy)benzenesulfonic acid is O=C(Oc1ccc(S(=O)(=O)O)cc1)C1CCCCCCCCCCCCCCCCCCC1.
What is the InChIKey of 4-(cycloicosanecarbonyloxy)benzenesulfonic acid?
The InChIKey is NOTCVNMSZDSXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5S/c28-27(32-25-20-22-26(23-21-25)33(29,30)31)24-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24/h20-24H,1-19H2,(H,29,30,31).
What are the key properties of 4-(cycloicosanecarbonyloxy)benzenesulfonic acid?
4-(cycloicosanecarbonyloxy)benzenesulfonic acid has a molecular weight of 480.71 g/mol, XLogP of 7.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloicosanecarbonyloxy)benzenesulfonic acid is sourced from PubChem (CID 56638838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).