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11- (Tritylthio) undecanoic acid

CAT: 0127-OR1058920-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1058920-01Size:100 mg
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CAS Number
202462-83-7
MDL Number
MFCD12406153
Purity
97%
Smiles
O=C(O)CCCCCCCCCCSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3

Chemical Information

11-(Tritylthio)undecanoic acid
CAS Number202462-83-7
PubChem CID68789438
IUPAC Name11-tritylsulfanylundecanoic acid
Molecular FormulaC30H36O2S
Molecular Weight460.7
XLogP8.8
Topological Polar Surface Area62.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count15
Heavy Atom Count33
Formal Charge0
Complexity470
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCCCCCCCCCCC(=O)O
InChI
InChI=1S/C30H36O2S/c31-29(32)24-16-5-3-1-2-4-6-17-25-33-30(26-18-10-7-11-19-26,27-20-12-8-13-21-27)28-22-14-9-15-23-28/h7-15,18-23H,1-6,16-17,24-25H2,(H,31,32)
InChIKey
JPSYGKLZPQMABW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 11-(Tritylthio)undecanoic acid
CAS: 202462-83-7
CID: 68789438
Formula: C30H36O2S
MW: 460.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.7
XLogP38.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count15
Exact Mass460.24360156
Monoisotopic Mass460.24360156
Topological Polar Surface Area62.6 Ų
Heavy Atom Count33
Formal Charge0
Complexity470
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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