3-henicosylbenzenesulfonic acid

C27H48O3S — CID 101306236

IUPAC3-henicosylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C27H48O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-23-21-24-27(25-26)31(28,29)30/h21,23-25H,2-20,22H2,1H3,(H,28,29,30)
InChIKeyUFVMJRSZVKLIGH-UHFFFAOYSA-N
MW452.75 g/mol
LogP8.91
Rot. Bonds21

About 3-henicosylbenzenesulfonic acid

3-henicosylbenzenesulfonic acid (PubChem CID 101306236) has the molecular formula C27H48O3S and a molecular weight of 452.75 g/mol. Its IUPAC name is 3-henicosylbenzenesulfonic acid.

Molecular Properties

Compound Name3-henicosylbenzenesulfonic acid
PubChem CID101306236
Molecular FormulaC27H48O3S
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name3-henicosylbenzenesulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C27H48O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-23-21-24-27(25-26)31(28,29)30/h21,23-25H,2-20,22H2,1H3,(H,28,29,30)
InChIKeyUFVMJRSZVKLIGH-UHFFFAOYSA-N
XLogP8.91
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-henicosylbenzenesulfonic acid?
The IUPAC name of 3-henicosylbenzenesulfonic acid (CID 101306236) is 3-henicosylbenzenesulfonic acid.
What is the SMILES notation for 3-henicosylbenzenesulfonic acid?
The canonical SMILES for 3-henicosylbenzenesulfonic acid is CCCCCCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-henicosylbenzenesulfonic acid?
The InChIKey is UFVMJRSZVKLIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-23-21-24-27(25-26)31(28,29)30/h21,23-25H,2-20,22H2,1H3,(H,28,29,30).
What are the key properties of 3-henicosylbenzenesulfonic acid?
3-henicosylbenzenesulfonic acid has a molecular weight of 452.75 g/mol, XLogP of 8.91, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-henicosylbenzenesulfonic acid is sourced from PubChem (CID 101306236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).