dodecyl benzenesulfonate

C18H30O3S — CID 15900

IUPACdodecyl benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKeyYRIUSKIDOIARQF-UHFFFAOYSA-N
MW326.50 g/mol
LogP5.31
Rot. Bonds13

About dodecyl benzenesulfonate

dodecyl benzenesulfonate (PubChem CID 15900) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is dodecyl benzenesulfonate.

Molecular Properties

Compound Namedodecyl benzenesulfonate
PubChem CID15900
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Namedodecyl benzenesulfonate
SMILESCCCCCCCCCCCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3
InChIKeyYRIUSKIDOIARQF-UHFFFAOYSA-N
XLogP5.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl benzenesulfonate?
The IUPAC name of dodecyl benzenesulfonate (CID 15900) is dodecyl benzenesulfonate.
What is the SMILES notation for dodecyl benzenesulfonate?
The canonical SMILES for dodecyl benzenesulfonate is CCCCCCCCCCCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of dodecyl benzenesulfonate?
The InChIKey is YRIUSKIDOIARQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-14-17-21-22(19,20)18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3.
What are the key properties of dodecyl benzenesulfonate?
dodecyl benzenesulfonate has a molecular weight of 326.50 g/mol, XLogP of 5.31, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl benzenesulfonate is sourced from PubChem (CID 15900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).