2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate

C21H42O6S — CID 87905758

IUPAC2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)OCC(O)CO
InChIInChI=1S/C21H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-28(24,25)27-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-
InChIKeyXNELOWKPPFYHJE-KTKRTIGZSA-N
MW422.63 g/mol
LogP4.66
Rot. Bonds21

About 2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate

2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate (PubChem CID 87905758) has the molecular formula C21H42O6S and a molecular weight of 422.63 g/mol. Its IUPAC name is 2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate.

Molecular Properties

Compound Name2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate
PubChem CID87905758
Molecular FormulaC21H42O6S
Molecular Weight422.63 g/mol
Exact Mass422.27
IUPAC Name2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)OCC(O)CO
InChIInChI=1S/C21H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-28(24,25)27-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-
InChIKeyXNELOWKPPFYHJE-KTKRTIGZSA-N
XLogP4.66
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.63
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl octyl sulfate
CID 87621441
ethanol;hexadecyl [(Z)-octadec-9-enyl] sulfate
CID 87463338
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
2,2-dihydroxyethyl dodecyl sulfate
CID 57133153
1-octadec-9-enoxyoctadec-9-ene;decakis(propane-1,2,3-triol)
CID 173155242
(Z)-1-[(Z)-octadec-9-enoxy]octadec-9-ene;bis(propane-1,2,3-triol)
CID 87482506
3-[(E)-dec-5-enoxy]propane-1,2-diol
CID 101275410
[(Z)-octadec-9-enyl] hydroxymethanesulfonate
CID 174791093
(2R)-3-[(E)-octadec-2-enoxy]propane-1,2-diol
CID 178047606
3-[(E)-dec-6-enoxy]propane-1,2-diol
CID 101275411

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate?
The IUPAC name of 2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate (CID 87905758) is 2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate.
What is the SMILES notation for 2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate?
The canonical SMILES for 2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate is CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate?
The InChIKey is XNELOWKPPFYHJE-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-28(24,25)27-20-21(23)19-22/h9-10,21-23H,2-8,11-20H2,1H3/b10-9-.
What are the key properties of 2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate?
2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate has a molecular weight of 422.63 g/mol, XLogP of 4.66, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl [(Z)-octadec-9-enyl] sulfate is sourced from PubChem (CID 87905758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).