disodium;dodecyl hydrogen sulfate;dodecyl sulfate

C60H128Na2O20S5 — CID 173417814

IUPACdisodium;dodecyl hydrogen sulfate;dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/5C12H26O4S.2Na/c5*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h5*2-12H2,1H3,(H,13,14,15);;/q;;;;;2*+1/p-2
InChIKeyPURHOIOASJEZFC-UHFFFAOYSA-L
MW1375.98 g/mol
LogP11.96
Rot. Bonds60

About disodium;dodecyl hydrogen sulfate;dodecyl sulfate

disodium;dodecyl hydrogen sulfate;dodecyl sulfate (PubChem CID 173417814) has the molecular formula C60H128Na2O20S5 and a molecular weight of 1375.98 g/mol. Its IUPAC name is disodium;dodecyl hydrogen sulfate;dodecyl sulfate.

Molecular Properties

Compound Namedisodium;dodecyl hydrogen sulfate;dodecyl sulfate
PubChem CID173417814
Molecular FormulaC60H128Na2O20S5
Molecular Weight1375.98 g/mol
Exact Mass1374.74
IUPAC Namedisodium;dodecyl hydrogen sulfate;dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/5C12H26O4S.2Na/c5*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h5*2-12H2,1H3,(H,13,14,15);;/q;;;;;2*+1/p-2
InChIKeyPURHOIOASJEZFC-UHFFFAOYSA-L
XLogP11.96
TPSA323.66 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds60
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.98
LogP ≤ 511.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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;dodecyl hydrogen sulfate;tetradecyl sulfate
CID 88620234
sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate
CID 173283173
sodium;azane;dodecyl sulfate;octyl hydrogen sulfate
CID 173222911
sodium;sulfuric acid;tetradecyl sulfate
CID 87772875
sodium heptacosyl sulfate
CID 155090064
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium tetradecyl sulfate
CID 23665770
sodium pentadecyl sulfate
CID 23700089
aluminum;sodium;dodecyl sulfate
CID 160751560
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197

Frequently Asked Questions

What is the IUPAC name of disodium;dodecyl hydrogen sulfate;dodecyl sulfate?
The IUPAC name of disodium;dodecyl hydrogen sulfate;dodecyl sulfate (CID 173417814) is disodium;dodecyl hydrogen sulfate;dodecyl sulfate.
What is the SMILES notation for disodium;dodecyl hydrogen sulfate;dodecyl sulfate?
The canonical SMILES for disodium;dodecyl hydrogen sulfate;dodecyl sulfate is CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;dodecyl hydrogen sulfate;dodecyl sulfate?
The InChIKey is PURHOIOASJEZFC-UHFFFAOYSA-L. The full InChI is InChI=1S/5C12H26O4S.2Na/c5*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h5*2-12H2,1H3,(H,13,14,15);;/q;;;;;2*+1/p-2.
What are the key properties of disodium;dodecyl hydrogen sulfate;dodecyl sulfate?
disodium;dodecyl hydrogen sulfate;dodecyl sulfate has a molecular weight of 1375.98 g/mol, XLogP of 11.96, 60 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dodecyl hydrogen sulfate;dodecyl sulfate is sourced from PubChem (CID 173417814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).