Sulfo-SPDB

CAT: 0926-TXB11139-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-TXB11139-01Size:100 mg

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CAS Number

1193111-39-5

MDL Number

MFCD20227457

Smiles

C1CC (=O) N (C1=O) OC (=O) C (CCSSC2=CC=CC=N2) S (=O) (=O) O

Molecular Formula

C13H14N2O7S3

Molecular Weight

406.5 g/mol

Controlled

Chemical Information

1-(2,5-Dioxopyrrolidin-1-yloxy)-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

CAS Number	1193111-39-5
PubChem CID	53248044
IUPAC Name	1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
Molecular Formula	C13H14N2O7S3
Molecular Weight	406.5
XLogP	0
Topological Polar Surface Area	190
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Heavy Atom Count	25
Formal Charge	0
Complexity	604

SMILES

C1CC(=O)N(C1=O)OC(=O)C(CCSSC2=CC=CC=N2)S(=O)(=O)O

InChI

InChI=1S/C13H14N2O7S3/c16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10/h1-3,7,9H,4-6,8H2,(H,19,20,21)

InChIKey

FUHCFUVCWLZEDQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1193111-39-5

CID: 53248044

Formula: C13H14N2O7S3

MW: 406.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	406.5
XLogP3	0
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	405.99631431
Monoisotopic Mass	405.99631431
Topological Polar Surface Area	190 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	604
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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