Summary

IMPPAT Phytochemical identifier: IMPHY015602

Phytochemical name: Dodecyl propan-2-yl sulfite

Synonymous chemical names:
decyl-2-propyl ester sulfurous acid, dodecyl 2-propyl ester sulfurous acid, dodecyl hexyl ester oxalic acid, dodecyl- 2-propyl ester sulfurous acid

External chemical identifiers:
CID:6420354

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Chemical structure information

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

InChI:
InChI=1S/C15H32O3S/c1-4-5-6-7-8-9-10-11-12-13-14-17-19(16)18-15(2)3/h15H,4-14H2,1-3H3

InChIKey:
XIDCDJNCSIIMNH-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCOS=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: 0.239

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Chemical structure download