disodium;acetic acid;dodecyl sulfate;acetate

C16H32Na2O8S — CID 172806476

IUPACdisodium;acetic acid;dodecyl sulfate;acetate
SMILESCC(=O)O.CC(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H26O4S.2C2H4O2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2*1-2(3)4;;/h2-12H2,1H3,(H,13,14,15);2*1H3,(H,3,4);;/q;;;2*+1/p-2
InChIKeyROTPGOSNOPSWNN-UHFFFAOYSA-L
MW430.47 g/mol
LogP-3.76
Rot. Bonds12

About disodium;acetic acid;dodecyl sulfate;acetate

disodium;acetic acid;dodecyl sulfate;acetate (PubChem CID 172806476) has the molecular formula C16H32Na2O8S and a molecular weight of 430.47 g/mol. Its IUPAC name is disodium;acetic acid;dodecyl sulfate;acetate.

Molecular Properties

Compound Namedisodium;acetic acid;dodecyl sulfate;acetate
PubChem CID172806476
Molecular FormulaC16H32Na2O8S
Molecular Weight430.47 g/mol
Exact Mass430.16
IUPAC Namedisodium;acetic acid;dodecyl sulfate;acetate
SMILESCC(=O)O.CC(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H26O4S.2C2H4O2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2*1-2(3)4;;/h2-12H2,1H3,(H,13,14,15);2*1H3,(H,3,4);;/q;;;2*+1/p-2
InChIKeyROTPGOSNOPSWNN-UHFFFAOYSA-L
XLogP-3.76
TPSA143.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 5-3.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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;ethaneperoxoic acid
CID 175510391
sodium;sulfuric acid;tetradecyl sulfate
CID 87772875
sodium;dodecyl sulfate;4-oxopentanoic acid
CID 175169701
aluminum;sodium;dodecyl sulfate
CID 160751560
calcium;dodecyl sulfate;octadecanoate
CID 88811506
sodium;acetic acid;2-amino-2-(hydroxymethyl)propane-1,3-diol;dodecyl sulfate
CID 131739685
sodium;dodecyl sulfate;hydrogen sulfite
CID 174946505

Frequently Asked Questions

What is the IUPAC name of disodium;acetic acid;dodecyl sulfate;acetate?
The IUPAC name of disodium;acetic acid;dodecyl sulfate;acetate (CID 172806476) is disodium;acetic acid;dodecyl sulfate;acetate.
What is the SMILES notation for disodium;acetic acid;dodecyl sulfate;acetate?
The canonical SMILES for disodium;acetic acid;dodecyl sulfate;acetate is CC(=O)O.CC(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;acetic acid;dodecyl sulfate;acetate?
The InChIKey is ROTPGOSNOPSWNN-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H26O4S.2C2H4O2.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;2*1-2(3)4;;/h2-12H2,1H3,(H,13,14,15);2*1H3,(H,3,4);;/q;;;2*+1/p-2.
What are the key properties of disodium;acetic acid;dodecyl sulfate;acetate?
disodium;acetic acid;dodecyl sulfate;acetate has a molecular weight of 430.47 g/mol, XLogP of -3.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;acetic acid;dodecyl sulfate;acetate is sourced from PubChem (CID 172806476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).