1-BUTANESULFONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7R6VP78CYD
EPA CompTox DTXSID3062364

Structure

InChI Key QDHFHIQKOVNCNC-UHFFFAOYSA-N
Smiles CCCCS(O)(=O)=O
InChI
InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H10O3S1
Molecular Weight 138.04
AlogP 0.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 54.37
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 2386-47-2
NORMAN SUSDAT
FDA SRS 7R6VP78CYD
PubChem 49935
ChemSpider 45294.0
CONTENTS