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3-chloro-1-benzothiophene-2-carboxylic acid

3-chloro-1-benzothiophene-2-carboxylic acid

CAS: 21211-22-3

Formula: C9H5ClO2S

SMILES: OC(=O)C1=C(Cl)C2=CC=CC=C2S1

IUPAC: 3-chloro-1-benzothiophene-2-carboxylic acid

InChI: InChI=1S/C9H5ClO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)

Composition: C (50.83%), H (2.37%), Cl (16.67%), O (15.05%), S (15.08%)

Molar Mass: 212.65

Atom Count: 18

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 211.9698783
Formal Charge 0
FSP3 0
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey HJTMIYKPPPYDRJ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 51.24
Topological Polar Surface Area 37.3
Polarizability 20.77
Ring Count 2
Rotatable Bond Count 1

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