bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate

C12H22O8S — CID 174573548

IUPACbis(2-hydroxy-3-prop-2-enoxypropyl) sulfate
SMILESC=CCOCC(O)COS(=O)(=O)OCC(O)COCC=C
InChIInChI=1S/C12H22O8S/c1-3-5-17-7-11(13)9-19-21(15,16)20-10-12(14)8-18-6-4-2/h3-4,11-14H,1-2,5-10H2
InChIKeyPQZHHOAKIUKKPH-UHFFFAOYSA-N
MW326.37 g/mol
LogP-0.61
Rot. Bonds14

About bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate

bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate (PubChem CID 174573548) has the molecular formula C12H22O8S and a molecular weight of 326.37 g/mol. Its IUPAC name is bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate.

Molecular Properties

Compound Namebis(2-hydroxy-3-prop-2-enoxypropyl) sulfate
PubChem CID174573548
Molecular FormulaC12H22O8S
Molecular Weight326.37 g/mol
Exact Mass326.10
IUPAC Namebis(2-hydroxy-3-prop-2-enoxypropyl) sulfate
SMILESC=CCOCC(O)COS(=O)(=O)OCC(O)COCC=C
InChIInChI=1S/C12H22O8S/c1-3-5-17-7-11(13)9-19-21(15,16)20-10-12(14)8-18-6-4-2/h3-4,11-14H,1-2,5-10H2
InChIKeyPQZHHOAKIUKKPH-UHFFFAOYSA-N
XLogP-0.61
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-hydroxy-3-prop-2-enoxypropane-1-sulfonate
CID 19842676
3-hydroxy-4-prop-2-enoxybutane-1-sulfonic acid
CID 102408153
3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propane-1,2-diol
CID 54120900
1-ethoxy-3-prop-2-enoxypropan-2-ol
CID 10953806
1-ethoxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
CID 172513845
methane;3-prop-2-enoxypropane-1,2-diol
CID 174709121
CID 154701098
CID 154701098
1-prop-2-enoxyhex-5-en-2-ol
CID 12963723
2-(2-hydroxy-3-prop-2-enoxypropoxy)propane-1,3-diol
CID 129166429
sodium 1-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonate
CID 59969154
4-(2-hydroxy-3-prop-2-enoxypropyl)peroxybutane-2-sulfonic acid
CID 59969160
bis(phosphoryl trichloride);3-prop-2-enoxypropane-1,2-diol
CID 174422738

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate?
The IUPAC name of bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate (CID 174573548) is bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate.
What is the SMILES notation for bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate?
The canonical SMILES for bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate is C=CCOCC(O)COS(=O)(=O)OCC(O)COCC=C.
What is the InChIKey of bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate?
The InChIKey is PQZHHOAKIUKKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O8S/c1-3-5-17-7-11(13)9-19-21(15,16)20-10-12(14)8-18-6-4-2/h3-4,11-14H,1-2,5-10H2.
What are the key properties of bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate?
bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate has a molecular weight of 326.37 g/mol, XLogP of -0.61, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-3-prop-2-enoxypropyl) sulfate is sourced from PubChem (CID 174573548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).