Sulfo DBCO-PEG4-TFP ester

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Sulfo DBCO-PEG4-TFP ester

Sulfo DBCO-PEG4-TFP ester

Catelog Number R01-0419
Category Cycloalkyne Dyes (DBCO)
Molecular Formula C39H41F4N3O12S
Molecular Weight 851.8
Catalog Number Size Price Quantity
R01-0419 -- $--

Chemical Information

IUPAC Name 1-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-1-oxo-3-[3-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propane-2-sulfonic acid
Canonical SMILES C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)C(CNC(=O)CCOCCOCCOCCOCCC(=O)OC4=C(C(=CC(=C4F)F)F)F)S(=O)(=O)O
InChI InChI=1S/C39H41F4N3O12S/c40-29-23-30(41)37(43)38(36(29)42)58-35(49)13-16-55-18-20-57-22-21-56-19-17-54-15-12-33(47)45-24-32(59(51,52)53)39(50)44-14-11-34(48)46-25-28-7-2-1-5-26(28)9-10-27-6-3-4-8-31(27)46/h1-8,23,32H,11-22,24-25H2,(H,44,50)(H,45,47)(H,51,52,53)
InChI Key ZUVGKZIBBJJSQX-UHFFFAOYSA-N

Product Specification

Storage -20 °C

Computed Properties

XLogP3 1.5
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 16
Rotatable Bond Count 24
Exact Mass 851.23470757 g/mol
Monoisotopic Mass 851.23470757 g/mol
Topological Polar Surface Area 205Ų
Heavy Atom Count 59
Formal Charge 0
Complexity 1530
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 1
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes
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