3-[(acetyloxy)methyl]-8-oxo-7-[4-(trifluoromethyl)benzamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[(acetyloxy)methyl]-8-oxo-7-[4-(trifluoromethyl)benzamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Formula: C18H15F3N2O6S

SMILES: CC(=O)OCC1=C(N2C(SC1)C(NC(=O)C1=CC=C(C=C1)C(F)(F)F)C2=O)C(O)=O

IUPAC: 3-[(acetyloxy)methyl]-8-oxo-7-[4-(trifluoromethyl)benzamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

InChI: InChI=1/C18H15F3N2O6S/c1-8(24)29-6-10-7-30-16-12(15(26)23(16)13(10)17(27)28)22-14(25)9-2-4-11(5-3-9)18(19,20)21/h2-5,12,16H,6-7H2,1H3,(H,22,25)(H,27,28)

Composition: C (48.65%), H (3.40%), F (12.83%), N (6.30%), O (21.60%), S (7.21%)

Molar Mass: 444.38

Atom Count: 45

Heavy Atom Count: 30

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	2
Exact Mass	444.060291874
Formal Charge	0
FSP3	0.33
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	CELMTIZIKITZRZ-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	98.83
Topological Polar Surface Area	113.01
Polarizability	36.93
Ring Count	3
Rotatable Bond Count	7

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C18H15F3N2O6S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00