2,3-dihydroxypropyl octyl sulfate

C11H24O6S — CID 87621441

IUPAC2,3-dihydroxypropyl octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)OCC(O)CO
InChIInChI=1S/C11H24O6S/c1-2-3-4-5-6-7-8-16-18(14,15)17-10-11(13)9-12/h11-13H,2-10H2,1H3
InChIKeyRMHUPEVOZNZDNC-UHFFFAOYSA-N
MW284.37 g/mol
LogP0.98
Rot. Bonds12

About 2,3-dihydroxypropyl octyl sulfate

2,3-dihydroxypropyl octyl sulfate (PubChem CID 87621441) has the molecular formula C11H24O6S and a molecular weight of 284.37 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octyl sulfate.

Molecular Properties

Compound Name2,3-dihydroxypropyl octyl sulfate
PubChem CID87621441
Molecular FormulaC11H24O6S
Molecular Weight284.37 g/mol
Exact Mass284.13
IUPAC Name2,3-dihydroxypropyl octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)OCC(O)CO
InChIInChI=1S/C11H24O6S/c1-2-3-4-5-6-7-8-16-18(14,15)17-10-11(13)9-12/h11-13H,2-10H2,1H3
InChIKeyRMHUPEVOZNZDNC-UHFFFAOYSA-N
XLogP0.98
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate
CID 87905758
2,2-dihydroxyethyl dodecyl sulfate
CID 57133153
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
sodium tetradecyl 2,3-dihydroxypropane-1-sulfonate
CID 19028519
sodium dihexadecyl sulfate
CID 23616668
azanium didodecyl sulfate
CID 23617704
magnesium dihexyl sulfate
CID 21125103
butyl hexadecyl sulfate
CID 174632644
bis(7-methyldodecyl) sulfate
CID 140502369
1-aminoethane-1,2-diol;dodecyl hydrogen sulfate
CID 87302061

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl octyl sulfate?
The IUPAC name of 2,3-dihydroxypropyl octyl sulfate (CID 87621441) is 2,3-dihydroxypropyl octyl sulfate.
What is the SMILES notation for 2,3-dihydroxypropyl octyl sulfate?
The canonical SMILES for 2,3-dihydroxypropyl octyl sulfate is CCCCCCCCOS(=O)(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl octyl sulfate?
The InChIKey is RMHUPEVOZNZDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O6S/c1-2-3-4-5-6-7-8-16-18(14,15)17-10-11(13)9-12/h11-13H,2-10H2,1H3.
What are the key properties of 2,3-dihydroxypropyl octyl sulfate?
2,3-dihydroxypropyl octyl sulfate has a molecular weight of 284.37 g/mol, XLogP of 0.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octyl sulfate is sourced from PubChem (CID 87621441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).