trans-Sulfo-SMCC

CAT: 0607-BA2574-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0607-BA2574-50Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1286837-77-1

Form

A solid

Molecular Formula

C16H18N2O9S

Molecular Weight

414.39

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

CAS Number	1286837-77-1
PubChem CID	4618795
IUPAC Name	1-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
Molecular Formula	C16H18N2O9S
Molecular Weight	414.4
XLogP	-0.5
Topological Polar Surface Area	164
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Heavy Atom Count	28
Formal Charge	0
Complexity	847

SMILES

C1CC(CCC1CN2C(=O)C=CC2=O)C(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O

InChI

InChI=1S/C16H18N2O9S/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)

InChIKey

FPKVOQKZMBDBKP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1286837-77-1

CID: 4618795

Formula: C16H18N2O9S

MW: 414.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	414.4
XLogP3	-0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	414.07330133
Monoisotopic Mass	414.07330133
Topological Polar Surface Area	164 Å²
Heavy Atom Count	28
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	1
Compound Is Canonicalized	Yes