4-dodecan-2-ylbenzenesulfonic acid

C18H30O3S — CID 16649

IUPAC4-dodecan-2-ylbenzenesulfonic acid
SMILESCCCCCCCCCCC(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)
InChIKeyCJTZDYDOPZRFTF-UHFFFAOYSA-N
MW326.50 g/mol
LogP5.57
Rot. Bonds11

About 4-dodecan-2-ylbenzenesulfonic acid

4-dodecan-2-ylbenzenesulfonic acid (PubChem CID 16649) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is 4-dodecan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-dodecan-2-ylbenzenesulfonic acid
PubChem CID16649
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name4-dodecan-2-ylbenzenesulfonic acid
SMILESCCCCCCCCCCC(C)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)
InChIKeyCJTZDYDOPZRFTF-UHFFFAOYSA-N
XLogP5.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.57
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-dodecan-2-ylbenzenesulfonic acid?
The IUPAC name of 4-dodecan-2-ylbenzenesulfonic acid (CID 16649) is 4-dodecan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-dodecan-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-dodecan-2-ylbenzenesulfonic acid is CCCCCCCCCCC(C)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-dodecan-2-ylbenzenesulfonic acid?
The InChIKey is CJTZDYDOPZRFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21).
What are the key properties of 4-dodecan-2-ylbenzenesulfonic acid?
4-dodecan-2-ylbenzenesulfonic acid has a molecular weight of 326.50 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 16649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).