BDP TR Carboxylic Acid

CAT: 0572-TRC-B454790-50MGSize: 50 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-B454790-50MGSize:50 mg

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CAS Number

150152-64-0

Hazard Statement

No Data Available

Smiles

[H+].O=C([O-])COC=1C=CC(=CC1)C2=CC=C3C=C4C=CC(C=5SC=CC5)=[N]4[B+3]([F-])([F-])[N-]32

Molecular Formula

C21H14BF2N2O3S.H

Molecular Weight

424.23

Chemical Information

BDP TR carboxylic acid

CAS Number	150152-64-0
PubChem CID	131954291
IUPAC Name	2-[4-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)phenoxy]acetic acid
Molecular Formula	C21H15BF2N2O3S
Molecular Weight	424.2
Topological Polar Surface Area	82.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	30
Formal Charge	0
Complexity	810

SMILES

[B-]1(N2C(=CC=C2C3=CC=C(C=C3)OCC(=O)O)C=C4[N+]1=C(C=C4)C5=CC=CS5)(F)F

InChI

InChI=1S/C21H15BF2N2O3S/c23-22(24)25-15(12-16-6-10-19(26(16)22)20-2-1-11-30-20)5-9-18(25)14-3-7-17(8-4-14)29-13-21(27)28/h1-12H,13H2,(H,27,28)

InChIKey

GBWGJJBJMKBGOS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 150152-64-0

CID: 131954291

Formula: C21H15BF2N2O3S

MW: 424.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	424.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	424.0864500
Monoisotopic Mass	424.0864500
Topological Polar Surface Area	82.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	810
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

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