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Chlorthalidone Acid Ethyl Ester

CAT: 0572-TRC-C427505-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C427505-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
92874-73-2
Synonyms
2-[3-(Aminosulfonyl)-4-chlorobenzoyl]-benzoic Acid Ethyl Ester; o-(4-Chloro-3-sulfamoylbenzoyl)-benzoic Acid Ethyl Ester;
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
CCOC(=O)c1ccccc1C(=O)c2ccc(Cl)c(c2)S(=O)(=O)N
Molecular Formula
C16H14ClNO5S
Molecular Weight
367.8
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Chlorthalidone Acid Ethyl Ester
CAS Number92874-73-2
PubChem CID125344102
IUPAC Nameethyl 2-(4-chloro-3-sulfamoylbenzoyl)benzoate
Molecular FormulaC16H14ClNO5S
Molecular Weight367.8
XLogP2.7
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count24
Formal Charge0
Complexity574
SMILES
CCOC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N
InChI
InChI=1S/C16H14ClNO5S/c1-2-23-16(20)12-6-4-3-5-11(12)15(19)10-7-8-13(17)14(9-10)24(18,21)22/h3-9H,2H2,1H3,(H2,18,21,22)
InChIKey
UTRFXDOOJNYVFB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Chlorthalidone Acid Ethyl Ester
CAS: 92874-73-2
CID: 125344102
Formula: C16H14ClNO5S
MW: 367.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight367.8
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass367.0281214
Monoisotopic Mass367.0281214
Topological Polar Surface Area112 Ų
Heavy Atom Count24
Formal Charge0
Complexity574
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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