4-dodecylbenzenesulfonic acid

C18H30O3S — CID 8485

IUPAC4-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)
InChIKeyKWXICGTUELOLSQ-UHFFFAOYSA-N
MW326.50 g/mol
LogP5.40
Rot. Bonds12

About 4-dodecylbenzenesulfonic acid

4-dodecylbenzenesulfonic acid (PubChem CID 8485) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is 4-dodecylbenzenesulfonic acid.

Molecular Properties

Compound Name4-dodecylbenzenesulfonic acid
PubChem CID8485
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name4-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)
InChIKeyKWXICGTUELOLSQ-UHFFFAOYSA-N
XLogP5.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.40
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-dodecylbenzenesulfonic acid?
The IUPAC name of 4-dodecylbenzenesulfonic acid (CID 8485) is 4-dodecylbenzenesulfonic acid.
What is the SMILES notation for 4-dodecylbenzenesulfonic acid?
The canonical SMILES for 4-dodecylbenzenesulfonic acid is CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-dodecylbenzenesulfonic acid?
The InChIKey is KWXICGTUELOLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21).
What are the key properties of 4-dodecylbenzenesulfonic acid?
4-dodecylbenzenesulfonic acid has a molecular weight of 326.50 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylbenzenesulfonic acid is sourced from PubChem (CID 8485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).