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methyl 3-methanesulfonylbenzoate

methyl 3-methanesulfonylbenzoate

CAS: 22821-69-8

Formula: C9H10O4S

SMILES: COC(=O)C1=CC=CC(=C1)S(C)(=O)=O

IUPAC: methyl 3-methanesulfonylbenzoate

InChI: InChI=1S/C9H10O4S/c1-13-9(10)7-4-3-5-8(6-7)14(2,11)12/h3-6H,1-2H3

Composition: C (50.46%), H (4.71%), O (29.87%), S (14.96%)

Molar Mass: 214.24

Atom Count: 24

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 214.029979976
Formal Charge 0
FSP3 0.22
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey QJLLSNKBORJJHO-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 52.09
Topological Polar Surface Area 60.44
Polarizability 20.78
Ring Count 1
Rotatable Bond Count 3

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