Incorrect InChI for CH3SO2

wacl-york / mcm-web

Code for the MCM web application

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Incorrect InChI for CH3SO2 #265

Open RolfSander opened 5 months ago

RolfSander commented 5 months ago

It seems that the InChI for CH3SO2 (https://mcm.york.ac.uk/MCM/species/CH3SO2) is incorrect. It should have 3 H atoms, not 4. The correct InChI is probably InChI=1S/CH3O2S/c1-4(2)3/h1H3, see: https://commonchemistry.cas.org/detail?cas_rn=4853-80-9

ps: Finding this was only possible with the new KPP export function. Thanks again :-)

stulacy commented 2 days ago

Sorry for the (very) delayed response to this. We discussed this internally briefly but it got lost in the discussion about adding Inchis for inorganic compounds at the same time. I'll pick it back up and try to finalise it shortly.