3,6-dichloro-1-benzothiophene-2-carboxylic acid

3,6-dichloro-1-benzothiophene-2-carboxylic acid

CAS: 34576-94-8

Formula: C9H4Cl2O2S

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

IUPAC: 3,6-dichloro-1-benzothiophene-2-carboxylic acid

InChI: InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)

Composition: C (43.75%), H (1.63%), Cl (28.69%), O (12.95%), S (12.98%)

Molar Mass: 247.09

Atom Count: 18

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	245.9309059
Formal Charge	0
FSP3	0
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
InChIKey	AAHPIJMQJAZYTM-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	56.05
Topological Polar Surface Area	37.3
Polarizability	22.7
Ring Count	2
Rotatable Bond Count	1

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MATRIX SCIENTIFIC

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