AP39 Free base

CAT: 0127-BUP00543-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP00543-02Size:5 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

AP-39 Free base, AP 39 Free base

Purity

=95%

Smiles

O=C(OC=1C=CC(=CC1)C=2SSC(=S)C2)CCCCCCCCC[P+](C=3C=CC=CC3)(C=4C=CC=CC4)C=5C=CC=CC5

Chemical Information

[10-Oxo-10-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decyl]-triphenylphosphanium

CAS Number	1429173-57-8
PubChem CID	71537389
IUPAC Name	[10-oxo-10-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]decyl]-triphenylphosphanium
Molecular Formula	C37H38O2PS3+
Molecular Weight	641.9
XLogP	10.1
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	16
Heavy Atom Count	43
Formal Charge	1
Complexity	835

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

CAS: 1429173-57-8

CID: 71537389

Formula: C37H38O2PS3+

MW: 641.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	641.9
XLogP3	10.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	16
Exact Mass	641.17715597
Monoisotopic Mass	641.17715597
Topological Polar Surface Area	109 Å²
Heavy Atom Count	43
Formal Charge	1
Complexity	835
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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