sodium;butyl naphthalene-1-sulfonate;dodecane

C26H41NaO3S — CID 159299814

IUPACsodium;butyl naphthalene-1-sulfonate;dodecane
SMILESCCCCOS(=O)(=O)c1cccc2ccccc12.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C14H16O3S.C12H25.Na/c1-2-3-11-17-18(15,16)14-10-6-8-12-7-4-5-9-13(12)14;1-3-5-7-9-11-12-10-8-6-4-2;/h4-10H,2-3,11H2,1H3;1,3-12H2,2H3;/q;-1;+1
InChIKeyLRAZJEBICDOFKC-UHFFFAOYSA-N
MW456.67 g/mol
LogP5.09
Rot. Bonds14

About sodium;butyl naphthalene-1-sulfonate;dodecane

sodium;butyl naphthalene-1-sulfonate;dodecane (PubChem CID 159299814) has the molecular formula C26H41NaO3S and a molecular weight of 456.67 g/mol. Its IUPAC name is sodium;butyl naphthalene-1-sulfonate;dodecane.

Molecular Properties

Compound Namesodium;butyl naphthalene-1-sulfonate;dodecane
PubChem CID159299814
Molecular FormulaC26H41NaO3S
Molecular Weight456.67 g/mol
Exact Mass456.27
IUPAC Namesodium;butyl naphthalene-1-sulfonate;dodecane
SMILESCCCCOS(=O)(=O)c1cccc2ccccc12.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C14H16O3S.C12H25.Na/c1-2-3-11-17-18(15,16)14-10-6-8-12-7-4-5-9-13(12)14;1-3-5-7-9-11-12-10-8-6-4-2;/h4-10H,2-3,11H2,1H3;1,3-12H2,2H3;/q;-1;+1
InChIKeyLRAZJEBICDOFKC-UHFFFAOYSA-N
XLogP5.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
tetracosyl naphthalene-1-sulfonate
CID 158617627
calcium;sodium;hydride;nonadecyl naphthalene-1-sulfonate
CID 174802695
CID 160937661
CID 160937661
CID 57352872
CID 57352872
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
sodium;naphthalene-1-sulfonic acid;nonane
CID 159063817
dioctyl naphthalene-1,2-disulfonate
CID 154410963
pentacalcium;tetrakis(naphthalene-1-sulfonate);tetrakis(nonane);diphenoxide
CID 173434604
butyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 46854645
hexyl 4-hydroxynaphthalene-1-sulfonate
CID 23325951

Frequently Asked Questions

What is the IUPAC name of sodium;butyl naphthalene-1-sulfonate;dodecane?
The IUPAC name of sodium;butyl naphthalene-1-sulfonate;dodecane (CID 159299814) is sodium;butyl naphthalene-1-sulfonate;dodecane.
What is the SMILES notation for sodium;butyl naphthalene-1-sulfonate;dodecane?
The canonical SMILES for sodium;butyl naphthalene-1-sulfonate;dodecane is CCCCOS(=O)(=O)c1cccc2ccccc12.[CH2-]CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;butyl naphthalene-1-sulfonate;dodecane?
The InChIKey is LRAZJEBICDOFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S.C12H25.Na/c1-2-3-11-17-18(15,16)14-10-6-8-12-7-4-5-9-13(12)14;1-3-5-7-9-11-12-10-8-6-4-2;/h4-10H,2-3,11H2,1H3;1,3-12H2,2H3;/q;-1;+1.
What are the key properties of sodium;butyl naphthalene-1-sulfonate;dodecane?
sodium;butyl naphthalene-1-sulfonate;dodecane has a molecular weight of 456.67 g/mol, XLogP of 5.09, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butyl naphthalene-1-sulfonate;dodecane is sourced from PubChem (CID 159299814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).