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CAT: 0607-A8832-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-A8832-50Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
173436-66-3
Product Name Alternative
methyl 3-((4-methylphenyl)sulfonamido)benzoate
Purity
0.9964
Solubility
≥43.6 mg/mL in DMSO; ≥8.54 mg/mL in EtOH with ultrasonic; insoluble in H2O
Smiles
CC1=CC=C(S(=O)(NC2=CC(C(OC)=O)=CC=C2)=O)C=C1
Molecular Formula
C15H15NO4S
Molecular Weight
305.35
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Methyl 3-(4-methylbenzenesulfonamido)benzoate
CAS Number173436-66-3
PubChem CID1159052
IUPAC Namemethyl 3-[(4-methylphenyl)sulfonylamino]benzoate
Molecular FormulaC15H15NO4S
Molecular Weight305.4
XLogP2.6
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity449
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(=O)OC
InChI
InChI=1S/C15H15NO4S/c1-11-6-8-14(9-7-11)21(18,19)16-13-5-3-4-12(10-13)15(17)20-2/h3-10,16H,1-2H3
InChIKey
CVKBYFCJQSPBOI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 3-(4-methylbenzenesulfonamido)benzoate
CAS: 173436-66-3
CID: 1159052
Formula: C15H15NO4S
MW: 305.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight305.4
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass305.07217913
Monoisotopic Mass305.07217913
Topological Polar Surface Area80.9 Ų
Heavy Atom Count21
Formal Charge0
Complexity449
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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