BENZENESULFONIC ACID, 4-METHYL-, HYDRATE (1:1)

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Keyword(s): Food Contact Chemicals ; Plastic additives
Molecule Category Free-form
EPA CompTox DTXSID5044316

Structure

InChI Key KJIFKLIQANRMOU-UHFFFAOYSA-N
Smiles O.CC1=CC=C(C=C1)S(O)(=O)=O
InChI
InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O4S
Molecular Weight 190.03
AlogP 0.42
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 85.87
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6192-52-5
NORMAN SUSDAT
CONTENTS