methyl 3-oxopropyl sulfate

C4H8O5S — CID 54346494

IUPACmethyl 3-oxopropyl sulfate
SMILESCOS(=O)(=O)OCCC=O
InChIInChI=1S/C4H8O5S/c1-8-10(6,7)9-4-2-3-5/h3H,2,4H2,1H3
InChIKeyUCQSCKLSAXIESP-UHFFFAOYSA-N
MW168.17 g/mol
LogP-0.52
Rot. Bonds5

About methyl 3-oxopropyl sulfate

methyl 3-oxopropyl sulfate (PubChem CID 54346494) has the molecular formula C4H8O5S and a molecular weight of 168.17 g/mol. Its IUPAC name is methyl 3-oxopropyl sulfate.

Molecular Properties

Compound Namemethyl 3-oxopropyl sulfate
PubChem CID54346494
Molecular FormulaC4H8O5S
Molecular Weight168.17 g/mol
Exact Mass168.01
IUPAC Namemethyl 3-oxopropyl sulfate
SMILESCOS(=O)(=O)OCCC=O
InChIInChI=1S/C4H8O5S/c1-8-10(6,7)9-4-2-3-5/h3H,2,4H2,1H3
InChIKeyUCQSCKLSAXIESP-UHFFFAOYSA-N
XLogP-0.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxopropyl sulfate?
The IUPAC name of methyl 3-oxopropyl sulfate (CID 54346494) is methyl 3-oxopropyl sulfate.
What is the SMILES notation for methyl 3-oxopropyl sulfate?
The canonical SMILES for methyl 3-oxopropyl sulfate is COS(=O)(=O)OCCC=O.
What is the InChIKey of methyl 3-oxopropyl sulfate?
The InChIKey is UCQSCKLSAXIESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S/c1-8-10(6,7)9-4-2-3-5/h3H,2,4H2,1H3.
What are the key properties of methyl 3-oxopropyl sulfate?
methyl 3-oxopropyl sulfate has a molecular weight of 168.17 g/mol, XLogP of -0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxopropyl sulfate is sourced from PubChem (CID 54346494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).