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2-{[(2,4-dichlorophenyl)methyl]sulfanyl}benzoic acid

2-{[(2,4-dichlorophenyl)methyl]sulfanyl}benzoic acid

CAS: 385383-42-6

Formula: C14H10Cl2O2S

SMILES: OC(=O)C1=C(SCC2=C(Cl)C=C(Cl)C=C2)C=CC=C1

IUPAC: 2-{[(2,4-dichlorophenyl)methyl]sulfanyl}benzoic acid

InChI: InChI=1S/C14H10Cl2O2S/c15-10-6-5-9(12(16)7-10)8-19-13-4-2-1-3-11(13)14(17)18/h1-7H,8H2,(H,17,18)

Composition: C (53.69%), H (3.22%), Cl (22.64%), O (10.22%), S (10.24%)

Molar Mass: 313.19

Atom Count: 29

Heavy Atom Count: 19

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 311.9778561
Formal Charge 0
FSP3 0.07
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 1
InChIKey CDDFHTIEEOQRJT-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 80.34
Topological Polar Surface Area 37.3
Polarizability 30.9
Ring Count 2
Rotatable Bond Count 4

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95% <2 Days 385383-42-6 $51.35-$674.07$51.35$63.37$86.31$143.12$225.06$674.07
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