Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018144

Phytochemical name: Sulfurous acid, octadecyl 2-propyl ester

Synonymous chemical names:
Sulfurous acid, octadecyl 2-propyl ester

External chemical identifiers:
CID:CID_6420358

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCOS(=O)OC(C)C

InChI:
InChI=1S/C21H44O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-25(22)24-21(2)3/h21H,4-20H2,1-3H3

InChIKey:
NDGWBWGCQGULBA-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCOS=O)OCC)C

Functional groups:
COS(=O)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

NP Classifier Biosynthetic pathway: Fatty acids

NP-Likeness score: 0.182

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Chemical structure download