2-dodecylbenzenesulfonic acid

C18H30O3S — CID 25457

IUPAC2-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)
InChIKeyWBIQQQGBSDOWNP-UHFFFAOYSA-N
MW326.50 g/mol
LogP5.40
Rot. Bonds12

About 2-dodecylbenzenesulfonic acid

2-dodecylbenzenesulfonic acid (PubChem CID 25457) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is 2-dodecylbenzenesulfonic acid.

Molecular Properties

Compound Name2-dodecylbenzenesulfonic acid
PubChem CID25457
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name2-dodecylbenzenesulfonic acid
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)
InChIKeyWBIQQQGBSDOWNP-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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Related Compounds

p-Toluenesulfonic acid
CID 6101
Sodium Dodecylbenzenesulfonate
CID 23662403
p-Toluenesulfonic acid monohydrate
CID 521998
4-Ethylbenzenesulfonic acid
CID 7402
4-Isopropylbenzenesulfonic acid
CID 6640
2,5-Dimethylbenzenesulfonic acid
CID 11868
Sodium p-decylbenzenesulfonate
CID 23671430
p-Dodecylbenzenesulfonic acid
CID 8485
Sodium p-cumenesulfonate
CID 23679813
Benzenesulfonic acid, undecyl-
CID 38222
Sodium m-xylene-4-sulfonate
CID 23677979
Alkylbenzyl sulfonic acid
CID 23691965

Frequently Asked Questions

What is the IUPAC name of 2-dodecylbenzenesulfonic acid?
The IUPAC name of 2-dodecylbenzenesulfonic acid (CID 25457) is 2-dodecylbenzenesulfonic acid.
What is the SMILES notation for 2-dodecylbenzenesulfonic acid?
The canonical SMILES for 2-dodecylbenzenesulfonic acid is CCCCCCCCCCCCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-dodecylbenzenesulfonic acid?
The InChIKey is WBIQQQGBSDOWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21).
What are the key properties of 2-dodecylbenzenesulfonic acid?
2-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 2-dodecylbenzenesulfonic acid is sourced from PubChem (CID 25457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).