SODIUM 3,5-BIS(METHOXYCARBONYL)BENZENESULFONATE

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Keyword(s): Drinking Water Chemicals ; Food Contact Chemicals ; Plastic additives
Molecule Category Salt-form
EPA CompTox DTXSID6027551

Structure

InChI Key LLHSEQCZSNZLRI-UHFFFAOYSA-M
Smiles [Na+].COC(=O)c1cc(cc(c1)S([O-])(=O)=O)C(=O)OC
InChI
InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9NaO7S
Molecular Weight 296.0
AlogP -2.83
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 3.0
Polar Surface Area 109.8
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 3965-55-7
NORMAN SUSDAT
CONTENTS