1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 InChI

InChI=1S/C16H18N2O9S.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26;/h5-6,9-11H,1-4,7-8H2,(H,24,25,26);

2.1.2 InChI Key

VRMVBDHSLMDJAD-UHFFFAOYSA-N

2.1.3 Canonical SMILES

C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O.[Na]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4-(n-maleimidomethyl)cyclohexane-1-carboxylic Acid 3-sulfo-n-hydroxysuccinimide Ester Sodium Salt

2. Schembl2810989

3. Akos030255406

4. 921s249

2.3 Create Date

2007-07-16

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₈N₂NaO₉S
Molecular Weight	437.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	437.06307061 g/mol
Monoisotopic Mass	437.06307061 g/mol
Topological Polar Surface Area	164 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	847
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	2

CAS 618-887-3