1-hydroxybutan-2-ylsulfamic acid

C4H11NO4S — CID 150046835

IUPAC1-hydroxybutan-2-ylsulfamic acid
SMILESCCC(CO)NS(=O)(=O)O
InChIInChI=1S/C4H11NO4S/c1-2-4(3-6)5-10(7,8)9/h4-6H,2-3H2,1H3,(H,7,8,9)
InChIKeyDKLLIJHQAOECAB-UHFFFAOYSA-N
MW169.20 g/mol
LogP-0.85
Rot. Bonds4

About 1-hydroxybutan-2-ylsulfamic acid

1-hydroxybutan-2-ylsulfamic acid (PubChem CID 150046835) has the molecular formula C4H11NO4S and a molecular weight of 169.20 g/mol. Its IUPAC name is 1-hydroxybutan-2-ylsulfamic acid.

Molecular Properties

Compound Name1-hydroxybutan-2-ylsulfamic acid
PubChem CID150046835
Molecular FormulaC4H11NO4S
Molecular Weight169.20 g/mol
Exact Mass169.04
IUPAC Name1-hydroxybutan-2-ylsulfamic acid
SMILESCCC(CO)NS(=O)(=O)O
InChIInChI=1S/C4H11NO4S/c1-2-4(3-6)5-10(7,8)9/h4-6H,2-3H2,1H3,(H,7,8,9)
InChIKeyDKLLIJHQAOECAB-UHFFFAOYSA-N
XLogP-0.85
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylsulfamoylamino)-1-hydroxybutane
CID 43501763
N-[(2R)-1-hydroxybutan-2-yl]-2-methylpropane-1-sulfonamide
CID 103918485
N-[(2S)-1-hydroxybutan-2-yl]-1-methylsulfonylmethanesulfonamide
CID 104981929
N-(1-hydroxybutan-2-yl)-1-methylsulfonylmethanesulfonamide
CID 82842449
N-[(2S)-1-hydroxybutan-2-yl]-2-methylpropane-1-sulfonamide
CID 104981900
N-[(2S)-1-hydroxybutan-2-yl]cyclopropanesulfonamide
CID 104982018
(2R)-2-(tert-butylsulfamoylamino)butan-1-ol
CID 104978099
(2S)-2-(propylsulfamoylamino)butan-1-ol
CID 104981941
(2R)-1-hydroxy-2-[[methyl(propan-2-yl)sulfamoyl]amino]butane
CID 103918549
3-(sulfoamino)pentylcarbamic acid
CID 173365127
1-cyano-N-[(2R)-1-hydroxybutan-2-yl]ethanesulfonamide
CID 104868962
N-(1-hydroxybutan-2-yl)-2,6-dimethylmorpholine-4-sulfonamide
CID 43501588

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutan-2-ylsulfamic acid?
The IUPAC name of 1-hydroxybutan-2-ylsulfamic acid (CID 150046835) is 1-hydroxybutan-2-ylsulfamic acid.
What is the SMILES notation for 1-hydroxybutan-2-ylsulfamic acid?
The canonical SMILES for 1-hydroxybutan-2-ylsulfamic acid is CCC(CO)NS(=O)(=O)O.
What is the InChIKey of 1-hydroxybutan-2-ylsulfamic acid?
The InChIKey is DKLLIJHQAOECAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO4S/c1-2-4(3-6)5-10(7,8)9/h4-6H,2-3H2,1H3,(H,7,8,9).
What are the key properties of 1-hydroxybutan-2-ylsulfamic acid?
1-hydroxybutan-2-ylsulfamic acid has a molecular weight of 169.20 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutan-2-ylsulfamic acid is sourced from PubChem (CID 150046835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).