Name: SULBENICILLIN
SKU: 41744-40-5

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Organic Chemicals (2)

Basic Information

Molecular Structure:
CAS No.:	41744-40-5
Name:	SULBENICILLIN

Formula:	C₁₆H₁₈N₂O₇S₂
Molecular Weight:	414.46
Synonyms:	4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 3,3-dimethyl-7-oxo-6-[(phenylsulfoacetyl)amino]-, [2S-[2a,5a,6b(S*)]]-;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[[(2R)-phenylsulfoacetyl]amino]-, (2S,5R,6R)- (9CI);Sulbenicillin [INN];SBPC;Sulbenicillin;Sulbenicillin, D-(-)-;a-Sulfobenzylpenicillin;
EINECS:	255-528-6
Density:	1.64 /cm³
Melting Point:	197 °C (decomp)
Appearance:	white crystalline powder
PSA:	174.76000
LogP:	1.65680

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Specification

The cas register number of Sulbenicillin is 41744-40-5. It also can be called as (2S,5R,6R)-6-((S)-Carbamoyl(phenyl)methanesulfonoyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid and the IUPAC Name about this chemical is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. Classification Code about this chemical are Anti-Bacterial Agents and Anti-Infective Agents. This chemical is a semisynthetic penicillin-type antibiotic and it can be used in combination with dibekacin.

Physical properties about Sulbenicillin are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 1; (4)ACD/KOC (pH 7.4): 1; (5)#H bond acceptors: 9; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 174.76Å²; (9)Index of Refraction: 1.692; (10)Molar Refractivity: 96.67 cm³; (11)Molar Volume: 252.2 cm³; (12)Polarizability: 38.32x10^-24cm³; (13)Surface Tension: 86.6 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)[C@@H](c1ccccc1)S(O)(=O)=O)[C@H]3SC2(C)C
(2)InChI: InChI=1/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1
(3)InChIKey: JETQIUPBHQNHNZ-NJBDSQKTBK
(4)Std. InChI: InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1
(5)Std. InChIKey: JETQIUPBHQNHNZ-NJBDSQKTSA-N