trisodium;dodecyl sulfate;benzoate

C19H30Na3O6S+ — CID 172740114

IUPACtrisodium;dodecyl sulfate;benzoate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].O=C([O-])c1ccccc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C12H26O4S.C7H6O2.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;8-7(9)6-4-2-1-3-5-6;;;/h2-12H2,1H3,(H,13,14,15);1-5H,(H,8,9);;;/q;;3*+1/p-2
InChIKeyIZFYTNNCHWKANO-UHFFFAOYSA-L
MW455.48 g/mol
LogP-5.55
Rot. Bonds13

About trisodium;dodecyl sulfate;benzoate

trisodium;dodecyl sulfate;benzoate (PubChem CID 172740114) has the molecular formula C19H30Na3O6S+ and a molecular weight of 455.48 g/mol. Its IUPAC name is trisodium;dodecyl sulfate;benzoate.

Molecular Properties

Compound Nametrisodium;dodecyl sulfate;benzoate
PubChem CID172740114
Molecular FormulaC19H30Na3O6S+
Molecular Weight455.48 g/mol
Exact Mass455.15
IUPAC Nametrisodium;dodecyl sulfate;benzoate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].O=C([O-])c1ccccc1.[Na+].[Na+].[Na+]
InChIInChI=1S/C12H26O4S.C7H6O2.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;8-7(9)6-4-2-1-3-5-6;;;/h2-12H2,1H3,(H,13,14,15);1-5H,(H,8,9);;;/q;;3*+1/p-2
InChIKeyIZFYTNNCHWKANO-UHFFFAOYSA-L
XLogP-5.55
TPSA106.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 5-5.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

azanium;nonyl sulfate;phenol
CID 18950369
disodium;acetic acid;dodecyl sulfate;acetate
CID 172806476
sodium;dodecyl benzoate;benzoate
CID 146467201
sodium tetradecyl sulfate
CID 23665770
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium pentadecyl sulfate
CID 23700089
sodium;dodecyl sulfate;2-octylphenol
CID 158385369
sodium;sulfuric acid;tetradecyl sulfate
CID 87772875
aluminum;sodium;dodecyl sulfate
CID 160751560
sodium;dodecyl sulfate;hydrogen sulfite
CID 174946505

Frequently Asked Questions

What is the IUPAC name of trisodium;dodecyl sulfate;benzoate?
The IUPAC name of trisodium;dodecyl sulfate;benzoate (CID 172740114) is trisodium;dodecyl sulfate;benzoate.
What is the SMILES notation for trisodium;dodecyl sulfate;benzoate?
The canonical SMILES for trisodium;dodecyl sulfate;benzoate is CCCCCCCCCCCCOS(=O)(=O)[O-].O=C([O-])c1ccccc1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;dodecyl sulfate;benzoate?
The InChIKey is IZFYTNNCHWKANO-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H26O4S.C7H6O2.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;8-7(9)6-4-2-1-3-5-6;;;/h2-12H2,1H3,(H,13,14,15);1-5H,(H,8,9);;;/q;;3*+1/p-2.
What are the key properties of trisodium;dodecyl sulfate;benzoate?
trisodium;dodecyl sulfate;benzoate has a molecular weight of 455.48 g/mol, XLogP of -5.55, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;dodecyl sulfate;benzoate is sourced from PubChem (CID 172740114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).