TETRAPROPYLENEBENZENESULPHONIC ACID, SODIUM SALT

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Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID601016230

Structure

InChI Key AVWQQPYHYQKEIZ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].CCCCCCCCCCCCC1=CC=C(C=C1)S([O-])(=O)=O.CCCCCCCCCCCCC1=CC(=CC=C1)S([O-])(=O)=O.CCCCCCCCCCCCC1=CC=CC=C1S([O-])(=O)=O
InChI
InChI=1S/3C18H30O3S.3Na/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21;1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;;;/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21);12,14-16H,2-11,13H2,1H3,(H,19,20,21);13-16H,2-12H2,1H3,(H,19,20,21);;;/q;;;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H87Na3O9S3
Molecular Weight 1044.52
AlogP 6.17
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 36.0
Polar Surface Area 171.6
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 11067-82-6
NORMAN SUSDAT
PubChem 25458
CONTENTS