CAS
942206-33-9 Purity
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942206-33-9 Purity
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Methyl 6-(trifluoromethyl)-1-tosyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylate
CAS
942206-37-3
Catalog Number
ACM942206373
Category
Other Products
Molecular Weight
398.356330 [g/mol]
Molecular Formula
C17H13F3N2O4S
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Specification
Synonyms
942206-37-3, AKOS015995918, KB-66109, METHYL6- -1-TOSYL-1H-PYRROLO-[2,3-B]PYRIDINE-3-CARBOXYLATE, METHYL 6-(TRIFLUOROMETHYL)-1-TOSYL-1H-PYRROLO-[2,3-B]PYRIDINE-3-CARBOXYLATE, 1H-Pyrrolo[2,3-b]pyridine-3-carboxylic acid,1-[(4-methylphenyl)sulfonyl]-6-(trifluoromethyl)-,methyl ester
IUPAC Name
methyl 1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=C(C=C3)C(F)(F)F)C(=O)OC
InChI Key
XNYYXIVWMZUAPV-UHFFFAOYSA-N
Boiling Point
512.757ºC at 760 mmHg
Flash Point
263.906ºC
Density
1.462g/cm³
Exact Mass
398.05500
H-Bond Acceptor
8
H-Bond Donor
0
What is the molecular formula of Methyl 6-(trifluoromethyl)-1-tosyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylate?
The molecular formula is C17H13F3N2O4S.
When was Methyl 6-(trifluoromethyl)-1-tosyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylate created and modified?
It was created on 2010-03-15 and modified on 2023-12-30.
What is the molecular weight of Methyl 6-(trifluoromethyl)-1-tosyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylate?
The molecular weight is 398.4 g/mol.
What is the IUPAC name of Methyl 6-(trifluoromethyl)-1-tosyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylate?
The IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What are the InChI and InChIKey identifiers of Methyl 6-(trifluoromethyl)-1-tosyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylate?
The InChI is InChI=1S/C17H13F3N2O4S and the InChIKey is XNYYXIVWMZUAPV-UHFFFAOYSA-N.
What is the canonical SMILES of Methyl 6-(trifluoromethyl)-1-tosyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylate?
The canonical SMILES is CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=C(C=C3)C(F)(F)F)C(=O)OC.
What is the CAS number of Methyl 6-(trifluoromethyl)-1-tosyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylate?
The CAS number is 942206-37-3.
What is the XLogP3-AA value of Methyl 6-(trifluoromethyl)-1-tosyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylate?
The XLogP3-AA value is 3.6.
How many hydrogen bond acceptors are in Methyl 6-(trifluoromethyl)-1-tosyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylate?
There are 8 hydrogen bond acceptors.
Is Methyl 6-(trifluoromethyl)-1-tosyl-1H-pyrrolo-[2,3-b]pyridine-3-carboxylate a canonicalized compound?
Yes, the compound is canonicalized.
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