sodium 4-dodecyl-2,3-dimethylbenzenesulfonate

C20H33NaO3S — CID 23674260

IUPACsodium 4-dodecyl-2,3-dimethylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(C)c1C.[Na+]
InChIInChI=1S/C20H34O3S.Na/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20(24(21,22)23)18(3)17(19)2;/h15-16H,4-14H2,1-3H3,(H,21,22,23);/q;+1/p-1
InChIKeyTZGWRTOSBWDHPO-UHFFFAOYSA-M
MW376.54 g/mol
LogP2.67
Rot. Bonds12

About sodium 4-dodecyl-2,3-dimethylbenzenesulfonate

sodium 4-dodecyl-2,3-dimethylbenzenesulfonate (PubChem CID 23674260) has the molecular formula C20H33NaO3S and a molecular weight of 376.54 g/mol. Its IUPAC name is sodium 4-dodecyl-2,3-dimethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-dodecyl-2,3-dimethylbenzenesulfonate
PubChem CID23674260
Molecular FormulaC20H33NaO3S
Molecular Weight376.54 g/mol
Exact Mass376.20
IUPAC Namesodium 4-dodecyl-2,3-dimethylbenzenesulfonate
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(C)c1C.[Na+]
InChIInChI=1S/C20H34O3S.Na/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20(24(21,22)23)18(3)17(19)2;/h15-16H,4-14H2,1-3H3,(H,21,22,23);/q;+1/p-1
InChIKeyTZGWRTOSBWDHPO-UHFFFAOYSA-M
XLogP2.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 52.67
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 sodium 4-dodecyl-2,3-dimethylbenzenesulfonate?
The IUPAC name of sodium 4-dodecyl-2,3-dimethylbenzenesulfonate (CID 23674260) is sodium 4-dodecyl-2,3-dimethylbenzenesulfonate.
What is the SMILES notation for sodium 4-dodecyl-2,3-dimethylbenzenesulfonate?
The canonical SMILES for sodium 4-dodecyl-2,3-dimethylbenzenesulfonate is CCCCCCCCCCCCc1ccc(S(=O)(=O)[O-])c(C)c1C.[Na+].
What is the InChIKey of sodium 4-dodecyl-2,3-dimethylbenzenesulfonate?
The InChIKey is TZGWRTOSBWDHPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O3S.Na/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-16-20(24(21,22)23)18(3)17(19)2;/h15-16H,4-14H2,1-3H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 4-dodecyl-2,3-dimethylbenzenesulfonate?
sodium 4-dodecyl-2,3-dimethylbenzenesulfonate has a molecular weight of 376.54 g/mol, XLogP of 2.67, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-dodecyl-2,3-dimethylbenzenesulfonate is sourced from PubChem (CID 23674260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).