4-bromo-1-benzothiophene-2-carboxylic acid

4-bromo-1-benzothiophene-2-carboxylic acid

CAS: 5194-37-6

Formula: C9H5BrO2S

SMILES: OC(=O)C1=CC2=C(Br)C=CC=C2S1

IUPAC: 4-bromo-1-benzothiophene-2-carboxylic acid

InChI: InChI=1S/C9H5BrO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)

Composition: C (42.05%), H (1.96%), Br (31.08%), O (12.45%), S (12.47%)

Molar Mass: 257.1

Atom Count: 18

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	255.919364
Formal Charge	0
FSP3	0
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	LAYNZUFIYSYHIV-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	54.06
Topological Polar Surface Area	37.3
Polarizability	21.69
Ring Count	2
Rotatable Bond Count	1

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