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AP39

CAT: 0572-TRC-A729260-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A729260-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1429173-57-8
Synonyms
AP39
Hazard Statement
No Data Available
Smiles
[Br-].O=C(CCCCCCCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)Oc4ccc(cc4)C5=CC(=S)SS5
Molecular Formula
C37 H38 O2 P S3 . Br
Molecular Weight
721.769
InChI
InChI=1S/C37H38O2PS3.BrH/c38-36(39-31-26-24-30(25-27-31)35-29-37(41)43-42-35)23-15-4-2-1-3-5-16-28-40(32-17-9-6-10-18-32,33-19-11-7-12-20-33)34-21-13-8-14-22-34;/h6-14,17-22,24-27,29H,1-5,15-16,23,28H2;1H/q+1;/p-1
Additionnal Information
IUPAC name: [10-oxo-10-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decyl]-triphenylphosphanium;bromide
Shipping Conditions
Room Temperature

Chemical Information

[10-Oxo-10-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decyl]-triphenylphosphanium
CAS Number1429173-57-8
PubChem CID71537389
IUPAC Name[10-oxo-10-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decyl]-triphenylphosphanium
Molecular FormulaC37H38O2PS3+
Molecular Weight641.9
XLogP10.1
Topological Polar Surface Area109
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count16
Heavy Atom Count43
Formal Charge1
Complexity835
SMILES
C1=CC=C(C=C1)[P+](CCCCCCCCCC(=O)OC2=CC=C(C=C2)C3=CC(=S)SS3)(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C37H38O2PS3/c38-36(39-31-26-24-30(25-27-31)35-29-37(41)43-42-35)23-15-4-2-1-3-5-16-28-40(32-17-9-6-10-18-32,33-19-11-7-12-20-33)34-21-13-8-14-22-34/h6-14,17-22,24-27,29H,1-5,15-16,23,28H2/q+1
InChIKey
IJPVLCJPNDOZKZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of [10-Oxo-10-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decyl]-triphenylphosphanium
CAS: 1429173-57-8
CID: 71537389
Formula: C37H38O2PS3+
MW: 641.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight641.9
XLogP310.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count16
Exact Mass641.17715597
Monoisotopic Mass641.17715597
Topological Polar Surface Area109 Ų
Heavy Atom Count43
Formal Charge1
Complexity835
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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