2-[(1H-1,3-benzodiazole-2-sulfonyl)methyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate

2-[(1H-1,3-benzodiazole-2-sulfonyl)methyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate

CAS: 953787-54-7

Formula: C16H14F3N3O4S

SMILES: CC1=C(OCC(F)(F)F)C=C[N+]([O-])=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1

IUPAC: 2-[(1H-1,3-benzodiazole-2-sulfonyl)methyl]-3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-1-olate

InChI: InChI=1S/C16H14F3N3O4S/c1-10-13(22(23)7-6-14(10)26-9-16(17,18)19)8-27(24,25)15-20-11-4-2-3-5-12(11)21-15/h2-7H,8-9H2,1H3,(H,20,21)

Composition: C (47.88%), H (3.52%), F (14.20%), N (10.47%), O (15.94%), S (7.99%)

Molar Mass: 401.36

Atom Count: 41

Heavy Atom Count: 27

Properties

Properties

Common Names	N/A
Aromatic Ring Count	3
Asymmetric Atom Count	0
Exact Mass	401.065711606
Formal Charge	0
FSP3	0.25
Hetero Ring Count	2
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	RQCPAMTYJRPELQ-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	90.65
Topological Polar Surface Area	98.99
Polarizability	35.32
Ring Count	3
Rotatable Bond Count	6

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