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Hexatriacontyl Methanethiosulfonate

CAT: 0572-TRC-H294775-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H294775-500MGSize:500 mg
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CAS Number
887406-39-5
Hazard Statement
No Data Available
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSS(=O)(=O)C
Molecular Formula
C37 H76 O2 S2
Molecular Weight
617.13
InChI
InChI=1S/C37H76O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-40-41(2,38)39/h3-37H2,1-2H3
Additionnal Information
IUPAC name: 1-methylsulfonylsulfanylhexatriacontane
Shipping Conditions
Room Temperature

Chemical Information

1-Methylsulfonylsulfanylhexatriacontane
CAS Number887406-39-5
PubChem CID4138275
IUPAC Name1-methylsulfonylsulfanylhexatriacontane
Molecular FormulaC37H76O2S2
Molecular Weight617.1
XLogP18.6
Topological Polar Surface Area67.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count36
Heavy Atom Count41
Formal Charge0
Complexity570
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSS(=O)(=O)C
InChI
InChI=1S/C37H76O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-40-41(2,38)39/h3-37H2,1-2H3
InChIKey
AYGYFESGGGAWOZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Methylsulfonylsulfanylhexatriacontane
CAS: 887406-39-5
CID: 4138275
Formula: C37H76O2S2
MW: 617.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.1
XLogP318.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count36
Exact Mass616.52867401
Monoisotopic Mass616.52867401
Topological Polar Surface Area67.8 Ų
Heavy Atom Count41
Formal Charge0
Complexity570
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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