4-decylbenzenesulfonic acid

C16H26O3S — CID 8812

IUPAC4-decylbenzenesulfonic acid
SMILESCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20(17,18)19/h11-14H,2-10H2,1H3,(H,17,18,19)
InChIKeyUASQKKHYUPBQJR-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.62
Rot. Bonds10

About 4-decylbenzenesulfonic acid

4-decylbenzenesulfonic acid (PubChem CID 8812) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is 4-decylbenzenesulfonic acid.

Molecular Properties

Compound Name4-decylbenzenesulfonic acid
PubChem CID8812
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name4-decylbenzenesulfonic acid
SMILESCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20(17,18)19/h11-14H,2-10H2,1H3,(H,17,18,19)
InChIKeyUASQKKHYUPBQJR-UHFFFAOYSA-N
XLogP4.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.62
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 4-decylbenzenesulfonic acid?
The IUPAC name of 4-decylbenzenesulfonic acid (CID 8812) is 4-decylbenzenesulfonic acid.
What is the SMILES notation for 4-decylbenzenesulfonic acid?
The canonical SMILES for 4-decylbenzenesulfonic acid is CCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-decylbenzenesulfonic acid?
The InChIKey is UASQKKHYUPBQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20(17,18)19/h11-14H,2-10H2,1H3,(H,17,18,19).
What are the key properties of 4-decylbenzenesulfonic acid?
4-decylbenzenesulfonic acid has a molecular weight of 298.45 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decylbenzenesulfonic acid is sourced from PubChem (CID 8812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).