5-bromo-1-benzothiophene-3-carboxylic acid

5-bromo-1-benzothiophene-3-carboxylic acid

CAS: 7312-24-5

Formula: C9H5BrO2S

SMILES: OC(=O)C1=CSC2=CC=C(Br)C=C12

IUPAC: 5-bromo-1-benzothiophene-3-carboxylic acid

InChI: InChI=1S/C9H5BrO2S/c10-5-1-2-8-6(3-5)7(4-13-8)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	DWQBOPASRUUSKR-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	54.28
Topological Polar Surface Area	37.3
Polarizability	21.68
Ring Count	2
Rotatable Bond Count	1

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