dodecyl 12-hydroxydodecyl sulfate

C24H50O5S — CID 54032685

IUPACdodecyl 12-hydroxydodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)OCCCCCCCCCCCCO
InChIInChI=1S/C24H50O5S/c1-2-3-4-5-6-7-11-14-17-20-23-28-30(26,27)29-24-21-18-15-12-9-8-10-13-16-19-22-25/h25H,2-24H2,1H3
InChIKeyLGSNELXEXKFJFP-UHFFFAOYSA-N
MW450.73 g/mol
LogP7.08
Rot. Bonds25

About dodecyl 12-hydroxydodecyl sulfate

dodecyl 12-hydroxydodecyl sulfate (PubChem CID 54032685) has the molecular formula C24H50O5S and a molecular weight of 450.73 g/mol. Its IUPAC name is dodecyl 12-hydroxydodecyl sulfate.

Molecular Properties

Compound Namedodecyl 12-hydroxydodecyl sulfate
PubChem CID54032685
Molecular FormulaC24H50O5S
Molecular Weight450.73 g/mol
Exact Mass450.34
IUPAC Namedodecyl 12-hydroxydodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)OCCCCCCCCCCCCO
InChIInChI=1S/C24H50O5S/c1-2-3-4-5-6-7-11-14-17-20-23-28-30(26,27)29-24-21-18-15-12-9-8-10-13-16-19-22-25/h25H,2-24H2,1H3
InChIKeyLGSNELXEXKFJFP-UHFFFAOYSA-N
XLogP7.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
sodium dihexadecyl sulfate
CID 23616668
sodium;didodecyl sulfate;hydride;sulfuric acid
CID 174107474
ethyl octyl sulfate
CID 22483719
ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
CID 87463338
bis(3-hexoxypropyl) sulfate
CID 139845289
2,3-dihydroxypropyl octyl sulfate
CID 87621441
2-aminoethyl dodecyl sulfate
CID 87208961

Frequently Asked Questions

What is the IUPAC name of dodecyl 12-hydroxydodecyl sulfate?
The IUPAC name of dodecyl 12-hydroxydodecyl sulfate (CID 54032685) is dodecyl 12-hydroxydodecyl sulfate.
What is the SMILES notation for dodecyl 12-hydroxydodecyl sulfate?
The canonical SMILES for dodecyl 12-hydroxydodecyl sulfate is CCCCCCCCCCCCOS(=O)(=O)OCCCCCCCCCCCCO.
What is the InChIKey of dodecyl 12-hydroxydodecyl sulfate?
The InChIKey is LGSNELXEXKFJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O5S/c1-2-3-4-5-6-7-11-14-17-20-23-28-30(26,27)29-24-21-18-15-12-9-8-10-13-16-19-22-25/h25H,2-24H2,1H3.
What are the key properties of dodecyl 12-hydroxydodecyl sulfate?
dodecyl 12-hydroxydodecyl sulfate has a molecular weight of 450.73 g/mol, XLogP of 7.08, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 12-hydroxydodecyl sulfate is sourced from PubChem (CID 54032685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).