(4-amino-2-hydroxybutyl) methyl sulfate

C5H13NO5S — CID 87089036

IUPAC(4-amino-2-hydroxybutyl) methyl sulfate
SMILESCOS(=O)(=O)OCC(O)CCN
InChIInChI=1S/C5H13NO5S/c1-10-12(8,9)11-4-5(7)2-3-6/h5,7H,2-4,6H2,1H3
InChIKeyQMUDARRBYXZXGV-UHFFFAOYSA-N
MW199.23 g/mol
LogP-1.40
Rot. Bonds6

About (4-amino-2-hydroxybutyl) methyl sulfate

(4-amino-2-hydroxybutyl) methyl sulfate (PubChem CID 87089036) has the molecular formula C5H13NO5S and a molecular weight of 199.23 g/mol. Its IUPAC name is (4-amino-2-hydroxybutyl) methyl sulfate.

Molecular Properties

Compound Name(4-amino-2-hydroxybutyl) methyl sulfate
PubChem CID87089036
Molecular FormulaC5H13NO5S
Molecular Weight199.23 g/mol
Exact Mass199.05
IUPAC Name(4-amino-2-hydroxybutyl) methyl sulfate
SMILESCOS(=O)(=O)OCC(O)CCN
InChIInChI=1S/C5H13NO5S/c1-10-12(8,9)11-4-5(7)2-3-6/h5,7H,2-4,6H2,1H3
InChIKeyQMUDARRBYXZXGV-UHFFFAOYSA-N
XLogP-1.40
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-hydroxybutyl) methyl sulfate?
The IUPAC name of (4-amino-2-hydroxybutyl) methyl sulfate (CID 87089036) is (4-amino-2-hydroxybutyl) methyl sulfate.
What is the SMILES notation for (4-amino-2-hydroxybutyl) methyl sulfate?
The canonical SMILES for (4-amino-2-hydroxybutyl) methyl sulfate is COS(=O)(=O)OCC(O)CCN.
What is the InChIKey of (4-amino-2-hydroxybutyl) methyl sulfate?
The InChIKey is QMUDARRBYXZXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO5S/c1-10-12(8,9)11-4-5(7)2-3-6/h5,7H,2-4,6H2,1H3.
What are the key properties of (4-amino-2-hydroxybutyl) methyl sulfate?
(4-amino-2-hydroxybutyl) methyl sulfate has a molecular weight of 199.23 g/mol, XLogP of -1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-hydroxybutyl) methyl sulfate is sourced from PubChem (CID 87089036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).