potassium 2-dodecylbenzenesulfonate

C18H29KO3S — CID 23694261

IUPACpotassium 2-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C18H30O3S.K/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);/q;+1/p-1
InChIKeyHSJXWMZKBLUOLQ-UHFFFAOYSA-M
MW364.59 g/mol
LogP2.06
Rot. Bonds12

About potassium 2-dodecylbenzenesulfonate

potassium 2-dodecylbenzenesulfonate (PubChem CID 23694261) has the molecular formula C18H29KO3S and a molecular weight of 364.59 g/mol. Its IUPAC name is potassium 2-dodecylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 2-dodecylbenzenesulfonate
PubChem CID23694261
Molecular FormulaC18H29KO3S
Molecular Weight364.59 g/mol
Exact Mass364.15
IUPAC Namepotassium 2-dodecylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C18H30O3S.K/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);/q;+1/p-1
InChIKeyHSJXWMZKBLUOLQ-UHFFFAOYSA-M
XLogP2.06
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.59
LogP ≤ 52.06
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 2-dodecylbenzenesulfonate?
The IUPAC name of potassium 2-dodecylbenzenesulfonate (CID 23694261) is potassium 2-dodecylbenzenesulfonate.
What is the SMILES notation for potassium 2-dodecylbenzenesulfonate?
The canonical SMILES for potassium 2-dodecylbenzenesulfonate is CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-dodecylbenzenesulfonate?
The InChIKey is HSJXWMZKBLUOLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30O3S.K/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);/q;+1/p-1.
What are the key properties of potassium 2-dodecylbenzenesulfonate?
potassium 2-dodecylbenzenesulfonate has a molecular weight of 364.59 g/mol, XLogP of 2.06, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-dodecylbenzenesulfonate is sourced from PubChem (CID 23694261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).