DODECYL(SULFOPHENOXY)BENZENESULFONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0566W78ZWN
EPA CompTox DTXSID40891176

Structure

InChI Key YRGITHMOPRWANQ-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCc1cccc(c1Oc1ccccc1S(O)(=O)=O)S(O)(=O)=O
InChI
InChI=1S/C24H34O7S2/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-14-19-23(33(28,29)30)24(20)31-21-17-12-13-18-22(21)32(25,26)27/h12-14,16-19H,2-11,15H2,1H3,(H,25,26,27)(H,28,29,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H34O7S2
Molecular Weight 498.17
AlogP 6.44
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 15.0
Polar Surface Area 117.97
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 30260-72-1
NORMAN SUSDAT
FDA SRS 0566W78ZWN
PubChem 73557104
ChemSpider 10143891.0
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