disodium;dodecan-1-ol;molecular oxygen;sulfate

C12H26Na2O7S — CID 174277972

IUPACdisodium;dodecan-1-ol;molecular oxygen;sulfate
SMILESCCCCCCCCCCCCO.O=O.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C12H26O.2Na.H2O4S.O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;;;1-5(2,3)4;1-2/h13H,2-12H2,1H3;;;(H2,1,2,3,4);/q;2*+1;;/p-2
InChIKeyGORPLPWIORGYGB-UHFFFAOYSA-L
MW360.38 g/mol
LogP-3.36
Rot. Bonds10

About disodium;dodecan-1-ol;molecular oxygen;sulfate

disodium;dodecan-1-ol;molecular oxygen;sulfate (PubChem CID 174277972) has the molecular formula C12H26Na2O7S and a molecular weight of 360.38 g/mol. Its IUPAC name is disodium;dodecan-1-ol;molecular oxygen;sulfate.

Molecular Properties

Compound Namedisodium;dodecan-1-ol;molecular oxygen;sulfate
PubChem CID174277972
Molecular FormulaC12H26Na2O7S
Molecular Weight360.38 g/mol
Exact Mass360.12
IUPAC Namedisodium;dodecan-1-ol;molecular oxygen;sulfate
SMILESCCCCCCCCCCCCO.O=O.O=S(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C12H26O.2Na.H2O4S.O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;;;1-5(2,3)4;1-2/h13H,2-12H2,1H3;;;(H2,1,2,3,4);/q;2*+1;;/p-2
InChIKeyGORPLPWIORGYGB-UHFFFAOYSA-L
XLogP-3.36
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 5-3.36
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

zinc;octan-1-ol;sulfate
CID 174737582
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
sulfuric acid;tetradecan-1-ol
CID 87699970
6-methyltridecan-1-ol sulfate
CID 18328646
5-methyltridecan-1-ol sulfate
CID 18328634
10-methylpentadecan-1-ol sulfate
CID 22027470
5-methylpentadecan-1-ol sulfate
CID 22027428
sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate
CID 173456985
octan-1-ol;sulfuric acid;zinc
CID 174737842
sulfuric acid;tetradecane;tetradecan-1-ol;hydrate
CID 174900097
trisodium;octadecan-1-ol;phosphate
CID 173304985

Frequently Asked Questions

What is the IUPAC name of disodium;dodecan-1-ol;molecular oxygen;sulfate?
The IUPAC name of disodium;dodecan-1-ol;molecular oxygen;sulfate (CID 174277972) is disodium;dodecan-1-ol;molecular oxygen;sulfate.
What is the SMILES notation for disodium;dodecan-1-ol;molecular oxygen;sulfate?
The canonical SMILES for disodium;dodecan-1-ol;molecular oxygen;sulfate is CCCCCCCCCCCCO.O=O.O=S(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;dodecan-1-ol;molecular oxygen;sulfate?
The InChIKey is GORPLPWIORGYGB-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H26O.2Na.H2O4S.O2/c1-2-3-4-5-6-7-8-9-10-11-12-13;;;1-5(2,3)4;1-2/h13H,2-12H2,1H3;;;(H2,1,2,3,4);/q;2*+1;;/p-2.
What are the key properties of disodium;dodecan-1-ol;molecular oxygen;sulfate?
disodium;dodecan-1-ol;molecular oxygen;sulfate has a molecular weight of 360.38 g/mol, XLogP of -3.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dodecan-1-ol;molecular oxygen;sulfate is sourced from PubChem (CID 174277972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).