CAS
952182-29-5 Purity
96%
952182-29-5 Purity
96%
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Methyl 1-(toluene-4-sulphonyl)-5-(trifluoromethyl)-4-azaindole-2-carboxylate
CAS
952182-33-1
Catalog Number
ACM952182331
Category
Other Products
Molecular Weight
398.3597
Molecular Formula
C17H13F3N2O4S
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Specification
Synonyms
Methyl 1-tosyl-5-(trifluoromethyl)-4-azaindole-2-carboxylate, Methyl 1-[(4-methylphenyl)sulphonyl]-5-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
IUPAC Name
methyl 1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C3=C(C=C2C(=O)OC)N=C(C=C3)C(F)(F)F
InChI Key
CZLQPAGXBATBGD-UHFFFAOYSA-N
Boiling Point
512.756ºC 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 the compound?
The molecular formula of the compound is C17H13F3N2O4S.
What is the synonyms for the compound?
The synonyms for the compound include Methyl 1-(toluene-4-sulphonyl)-5-(trifluoromethyl)-4-azaindole-2-carboxylate and DTXSID70662715.
When was the compound created and last modified?
The compound was created on 2010-03-29 and last modified on 2023-12-30.
What is the IUPAC Name of the compound?
The IUPAC Name of the compound is methyl 1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the InChIKey of the compound?
The InChIKey of the compound is CZLQPAGXBATBGD-UHFFFAOYSA-N.
What is the molecular weight of the compound?
The molecular weight of the compound is 398.4 g/mol.
How many hydrogen bond acceptor count does the compound have?
The compound has 8 hydrogen bond acceptor counts.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value of the compound is 3.7.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 86.6 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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