LAURYLBENZENESULFONIC ACID AND 2-PROPANOL, TITANIUM SALT

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID20976975

Structure

InChI Key BJVFMSVJNXYFFA-UHFFFAOYSA-K
Smiles [Ti+4].CC(C)[O-].CCCCCCCCCCCCC1=CC=C(C=C1)S([O-])(=O)=O.CCCCCCCCCCCCC1=CC=C(C=C1)S([O-])(=O)=O.CCCCCCCCCCCCC1=CC=C(C=C1)S([O-])(=O)=O
InChI
InChI=1S/3C18H30O3S.C3H7O.Ti/c3*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;1-3(2)4;/h3*13-16H,2-12H2,1H3,(H,19,20,21);3H,1-2H3;/q;;;-1;+4/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C57H94O10S3Ti
Molecular Weight 1082.55
AlogP 14.91
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 36.0
Polar Surface Area 194.66
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 61417-55-8
NORMAN SUSDAT
PubChem 102369729
CONTENTS