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2-(cyanomethanesulfonyl)benzoic acid

2-(cyanomethanesulfonyl)benzoic acid

Formula: C9H7NO4S

SMILES: OC(=O)C1=CC=CC=C1S(=O)(=O)CC#N

IUPAC: 2-(cyanomethanesulfonyl)benzoic acid

InChI: InChI=1S/C9H7NO4S/c10-5-6-15(13,14)8-4-2-1-3-7(8)9(11)12/h1-4H,6H2,(H,11,12)

Composition: C (48.00%), H (3.13%), N (6.22%), O (28.42%), S (14.24%)

Molar Mass: 225.22

Atom Count: 22

Heavy Atom Count: 15

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 225.009578883
Formal Charge 0
FSP3 0.11
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey JRTIKMQMPXQCEJ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 52.13
Topological Polar Surface Area 95.23
Polarizability 20.45
Ring Count 1
Rotatable Bond Count 3

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C9H7NO4S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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