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5-[(2H-1,3-benzodioxol-5-ylmethyl)sulfamoyl]-2-ethoxybenzoic acid

5-[(2H-1,3-benzodioxol-5-ylmethyl)sulfamoyl]-2-ethoxybenzoic acid

CAS: 866156-08-3

Formula: C17H17NO7S

SMILES: CCOC1=C(C=C(C=C1)S(=O)(=O)NCC1=CC2=C(OCO2)C=C1)C(O)=O

IUPAC: 5-{[(2H-1,3-benzodioxol-5-yl)methyl]sulfamoyl}-2-ethoxybenzoic acid

InChI: InChI=1S/C17H17NO7S/c1-2-23-14-6-4-12(8-13(14)17(19)20)26(21,22)18-9-11-3-5-15-16(7-11)25-10-24-15/h3-8,18H,2,9-10H2,1H3,(H,19,20)

Composition: C (53.82%), H (4.52%), N (3.69%), O (29.52%), S (8.45%)

Molar Mass: 379.38

Atom Count: 43

Heavy Atom Count: 26

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 379.072573065
Formal Charge 0
FSP3 0.24
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 7
Hydrogen Bond Donor Count 2
InChIKey SPDQJTLNYVWHGJ-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 91.96
Topological Polar Surface Area 111.16
Polarizability 36.31
Ring Count 3
Rotatable Bond Count 6

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Purity LeadTime CAS PacketSize UnitPrice
90% <2 Days 866156-08-3 $51.35-$524.40$51.35$63.37$86.31$524.40
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