3-oxobutyl sulfamate

C4H9NO4S — CID 165129183

IUPAC3-oxobutyl sulfamate
SMILESCC(=O)CCOS(N)(=O)=O
InChIInChI=1S/C4H9NO4S/c1-4(6)2-3-9-10(5,7)8/h2-3H2,1H3,(H2,5,7,8)
InChIKeyNUVGPUASOYACFP-UHFFFAOYSA-N
MW167.19 g/mol
LogP-0.81
Rot. Bonds4

About 3-oxobutyl sulfamate

3-oxobutyl sulfamate (PubChem CID 165129183) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is 3-oxobutyl sulfamate.

Molecular Properties

Compound Name3-oxobutyl sulfamate
PubChem CID165129183
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC Name3-oxobutyl sulfamate
SMILESCC(=O)CCOS(N)(=O)=O
InChIInChI=1S/C4H9NO4S/c1-4(6)2-3-9-10(5,7)8/h2-3H2,1H3,(H2,5,7,8)
InChIKeyNUVGPUASOYACFP-UHFFFAOYSA-N
XLogP-0.81
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxobutyl sulfamate?
The IUPAC name of 3-oxobutyl sulfamate (CID 165129183) is 3-oxobutyl sulfamate.
What is the SMILES notation for 3-oxobutyl sulfamate?
The canonical SMILES for 3-oxobutyl sulfamate is CC(=O)CCOS(N)(=O)=O.
What is the InChIKey of 3-oxobutyl sulfamate?
The InChIKey is NUVGPUASOYACFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S/c1-4(6)2-3-9-10(5,7)8/h2-3H2,1H3,(H2,5,7,8).
What are the key properties of 3-oxobutyl sulfamate?
3-oxobutyl sulfamate has a molecular weight of 167.19 g/mol, XLogP of -0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutyl sulfamate is sourced from PubChem (CID 165129183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).