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2-(benzenesulfonylcarbamoyl)acetic acid

2-(benzenesulfonylcarbamoyl)acetic acid

CAS: 409332-59-8

Formula: C9H9NO5S

SMILES: OC(=O)CC(=O)NS(=O)(=O)C1=CC=CC=C1

IUPAC: 2-[(benzenesulfonyl)carbamoyl]acetic acid

InChI: InChI=1S/C9H9NO5S/c11-8(6-9(12)13)10-16(14,15)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13)

Composition: C (44.44%), H (3.73%), N (5.76%), O (32.89%), S (13.18%)

Molar Mass: 243.23

Atom Count: 25

Heavy Atom Count: 16

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 243.020143568
Formal Charge 0
FSP3 0.11
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 2
InChIKey ZXBCQAMDHYCUFM-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 54.13
Topological Polar Surface Area 100.54
Polarizability 21.88
Ring Count 1
Rotatable Bond Count 3

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Purity LeadTime CAS PacketSize UnitPrice
95% <2 Days 409332-59-8 $207.58-$846.69$207.58$207.58$355.06$355.06$846.69$846.69
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