DIDNTB

CAT: 0931-TYD-00082-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-TYD-00082-01Size:100 mg

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

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CAS Number

145551-16-2

Bioactivity

DIDNTB is a biochemical reagent that can be used as a biomaterial for life science related research and as a sulfonylation reagent for organic synthesis and drug discovery.

Smiles

O=S1(OC(C2=CC([N+]([O-])=O)=C(O)C(I)=C2)(C3=CC([N+]([O-])=O)=C(O)C(I)=C3)C4=C(Br)C(Br)=C(Br)C(Br)=C41)=O

Molecular Formula

C19H6Br4I2N2O9S

Molecular Weight

1011.749

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

4,5,6,7-Tetrabromo-3,3-bis(4-hydroxy-3-iodo-5-nitrophenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide

CAS Number	145551-16-2
PubChem CID	110204051
IUPAC Name	2-iodo-6-nitro-4-[4,5,6,7-tetrabromo-3-(4-hydroxy-3-iodo-5-nitrophenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
Molecular Formula	C19H6Br4I2N2O9S
Molecular Weight	1011.8
XLogP	8.1
Topological Polar Surface Area	184
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Heavy Atom Count	37
Formal Charge	0
Complexity	988

SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC(=C(C(=C4)I)O)[N+](=O)[O-]

InChI

InChI=1S/C19H6Br4I2N2O9S/c20-12-11-18(15(23)14(22)13(12)21)37(34,35)36-19(11,5-1-7(24)16(28)9(3-5)26(30)31)6-2-8(25)17(29)10(4-6)27(32)33/h1-4,28-29H

InChIKey

NMHYCKTXIQQVPE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 145551-16-2

CID: 110204051

Formula: C19H6Br4I2N2O9S

MW: 1011.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1011.8
XLogP3	8.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	1011.45760
Monoisotopic Mass	1007.46170
Topological Polar Surface Area	184 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	988
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
HY-D0862-01	DIDNTB

DIDNTB

Chemical Information

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