Propanesulfinic acid

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Basic information

CAS: 55109-28-9
Standard SMILES: CCCS(=O)O
InChIKey: YGUNSCNKBIOMSG-UHFFFAOYSA-N
Molecular formula: C3H8O2S
Average molar mass: 108.16 g/mol
Monoisotopic mass: 108.0245005

Names & identifiers

Preferred name: Propanesulfinic acid
IUPAC: propane-1-sulfinic acid

Names & synonyms

Propanesulfinic acid55109-28-9DTXSID40349223RefChem:374545DTXCID60300295InChI=1/C3H8O2S/c1-2-3-6(4)5/h2-3H2,1H3,(H,4,5propane-1-sulfinic acidthia-butanoic acidSCHEMBL491368SCHEMBL491369EN300-719737G41852

Database identifiers

CAS: 55109-28-9
PubChem CID: 643586
DTXSID: DTXSID40349223
Nikkaji: J303.681B

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 56.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 52.8

Related reactions

1 records

New reaction record

HRID 286471As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

Compound notes

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