3-hydroxypropyl methyl sulfate

C4H10O5S — CID 54367099

IUPAC3-hydroxypropyl methyl sulfate
SMILESCOS(=O)(=O)OCCCO
InChIInChI=1S/C4H10O5S/c1-8-10(6,7)9-4-2-3-5/h5H,2-4H2,1H3
InChIKeyUQNYSQCODIWFRP-UHFFFAOYSA-N
MW170.19 g/mol
LogP-0.72
Rot. Bonds5

About 3-hydroxypropyl methyl sulfate

3-hydroxypropyl methyl sulfate (PubChem CID 54367099) has the molecular formula C4H10O5S and a molecular weight of 170.19 g/mol. Its IUPAC name is 3-hydroxypropyl methyl sulfate.

Molecular Properties

Compound Name3-hydroxypropyl methyl sulfate
PubChem CID54367099
Molecular FormulaC4H10O5S
Molecular Weight170.19 g/mol
Exact Mass170.02
IUPAC Name3-hydroxypropyl methyl sulfate
SMILESCOS(=O)(=O)OCCCO
InChIInChI=1S/C4H10O5S/c1-8-10(6,7)9-4-2-3-5/h5H,2-4H2,1H3
InChIKeyUQNYSQCODIWFRP-UHFFFAOYSA-N
XLogP-0.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.72
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

azane;2-hydroxyethyl methyl sulfate
CID 87122976
methyl 2-sulfanylethyl sulfate
CID 58758404
3-hydroxypropyl sulfo sulfate
CID 87176338
methyl 4-methoxysulfonyloxybutanoate
CID 154641568
butane-1,4-diol;methyl methanesulfonate
CID 175275162
4,7-dioxododecyl methyl sulfate
CID 163545261
CID 158400651
CID 158400651
azane;methyl octadecyl sulfate
CID 89401609
bis(2-hydroxyethyl)-(2-methoxysulfonyloxyethyl)-methylazanium
CID 87410375
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
3-cyanopropyl methyl sulfate
CID 54357579
3-aminopropyl methyl sulfate;N,N-dimethylmethanamine
CID 175534169

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl methyl sulfate?
The IUPAC name of 3-hydroxypropyl methyl sulfate (CID 54367099) is 3-hydroxypropyl methyl sulfate.
What is the SMILES notation for 3-hydroxypropyl methyl sulfate?
The canonical SMILES for 3-hydroxypropyl methyl sulfate is COS(=O)(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl methyl sulfate?
The InChIKey is UQNYSQCODIWFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O5S/c1-8-10(6,7)9-4-2-3-5/h5H,2-4H2,1H3.
What are the key properties of 3-hydroxypropyl methyl sulfate?
3-hydroxypropyl methyl sulfate has a molecular weight of 170.19 g/mol, XLogP of -0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl methyl sulfate is sourced from PubChem (CID 54367099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).