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DBCO-Sulfo-NHS ester

CAT: 0024-sc-499351BSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-499351BSize:250 mg
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CAS Number
1400191-52-7

Chemical Information

DBCO-Sulfo-NHS ester
CAS Number1400191-52-7
PubChem CID77078153
IUPAC Namesodium 1-[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
Molecular FormulaC25H21N2NaO8S
Molecular Weight532.5
Topological Polar Surface Area150
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity1080
SMILES
C1C(C(=O)N(C1=O)OC(=O)CCCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C25H22N2O8S.Na/c28-22(11-5-6-12-24(30)35-27-23(29)15-21(25(27)31)36(32,33)34)26-16-19-9-2-1-7-17(19)13-14-18-8-3-4-10-20(18)26;/h1-4,7-10,21H,5-6,11-12,15-16H2,(H,32,33,34);/q;+1/p-1
InChIKey
QXKHPYSXPCJSPR-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of DBCO-Sulfo-NHS ester
CAS: 1400191-52-7
CID: 77078153
Formula: C25H21N2NaO8S
MW: 532.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight532.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass532.09163109
Monoisotopic Mass532.09163109
Topological Polar Surface Area150 Ų
Heavy Atom Count37
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes