Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID014978

Phytochemical name: Propan-2-yl tridecyl sulfite

Synonymous chemical names:
Sulfurous acid, 2-propyl tridecyl ester, 2-propyl tridecyl ester sulfurous acid

External chemical identifiers:
CID:CID_6420355

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Chemical structure information

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

InChI:
InChI=1S/C16H34O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-20(17)19-16(2)3/h16H,4-15H2,1-3H3

InChIKey:
OOONNLUBRNIRBT-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCOS=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: 0.227

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Chemical structure download