sodium 2-dodecyl-3,4-dimethylbenzenesulfonate

C20H33NaO3S — CID 23707138

IUPACsodium 2-dodecyl-3,4-dimethylbenzenesulfonate
SMILESCCCCCCCCCCCCc1c(S(=O)(=O)[O-])ccc(C)c1C.[Na+]
InChIInChI=1S/C20H34O3S.Na/c1-4-5-6-7-8-9-10-11-12-13-14-19-18(3)17(2)15-16-20(19)24(21,22)23;/h15-16H,4-14H2,1-3H3,(H,21,22,23);/q;+1/p-1
InChIKeyJGVJWURQNZRBPH-UHFFFAOYSA-M
MW376.54 g/mol
LogP2.67
Rot. Bonds12

About sodium 2-dodecyl-3,4-dimethylbenzenesulfonate

sodium 2-dodecyl-3,4-dimethylbenzenesulfonate (PubChem CID 23707138) has the molecular formula C20H33NaO3S and a molecular weight of 376.54 g/mol. Its IUPAC name is sodium 2-dodecyl-3,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2-dodecyl-3,4-dimethylbenzenesulfonate
PubChem CID23707138
Molecular FormulaC20H33NaO3S
Molecular Weight376.54 g/mol
Exact Mass376.20
IUPAC Namesodium 2-dodecyl-3,4-dimethylbenzenesulfonate
SMILESCCCCCCCCCCCCc1c(S(=O)(=O)[O-])ccc(C)c1C.[Na+]
InChIInChI=1S/C20H34O3S.Na/c1-4-5-6-7-8-9-10-11-12-13-14-19-18(3)17(2)15-16-20(19)24(21,22)23;/h15-16H,4-14H2,1-3H3,(H,21,22,23);/q;+1/p-1
InChIKeyJGVJWURQNZRBPH-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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Related Compounds

calcium bis(3,4-dimethyl-2-octadecylbenzenesulfonate)
CID 170847469
sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
lithium 2,3,4-trioctylbenzenesulfonate
CID 139620772
sodium 1,7-di(tetradecyl)naphthalene-2-sulfonate
CID 101325187
sodium 1,7-di(tridecyl)naphthalene-2-sulfonate
CID 101325166
sodium 1,7-dioctylnaphthalene-2-sulfonate
CID 101325061
sodium 2,3-dihexylbenzenesulfonate
CID 122611048
sodium 1-pentylnaphthalene-2-sulfonate
CID 101315157
barium(2+);bis(1,7-dioctylnaphthalene-2-sulfonate)
CID 101319474
calcium bis(1-nonylnaphthalene-2-sulfonate)
CID 101317382
sodium 1,5-didecylnaphthalene-2-sulfonate
CID 101325101

Frequently Asked Questions

What is the IUPAC name of sodium 2-dodecyl-3,4-dimethylbenzenesulfonate?
The IUPAC name of sodium 2-dodecyl-3,4-dimethylbenzenesulfonate (CID 23707138) is sodium 2-dodecyl-3,4-dimethylbenzenesulfonate.
What is the SMILES notation for sodium 2-dodecyl-3,4-dimethylbenzenesulfonate?
The canonical SMILES for sodium 2-dodecyl-3,4-dimethylbenzenesulfonate is CCCCCCCCCCCCc1c(S(=O)(=O)[O-])ccc(C)c1C.[Na+].
What is the InChIKey of sodium 2-dodecyl-3,4-dimethylbenzenesulfonate?
The InChIKey is JGVJWURQNZRBPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O3S.Na/c1-4-5-6-7-8-9-10-11-12-13-14-19-18(3)17(2)15-16-20(19)24(21,22)23;/h15-16H,4-14H2,1-3H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 2-dodecyl-3,4-dimethylbenzenesulfonate?
sodium 2-dodecyl-3,4-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 2-dodecyl-3,4-dimethylbenzenesulfonate is sourced from PubChem (CID 23707138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).