CAS
930111-11-8 Purity
96%
930111-11-8 Purity
96%
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Methyl 4-nitro-1-(toluene-4-sulphonyl)-1H-pyrrole-2-carboxylate
CAS
930111-86-7
Catalog Number
ACM930111867
Category
Other Products
Molecular Weight
324.3118
Molecular Formula
N1(S(=O)(=O)c2ccc(cc2)C)C(=CC(=C1)[N+](=O)[O-])C(=O)OC
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Specification
Synonyms
Methyl 4-nitro-1-[(4-methylphenyl)sulphonyl]-1H-pyrrole-2-carboxylate
IUPAC Name
methyl 1-(4-methylphenyl)sulfonyl-4-nitropyrrole-2-carboxylate
Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C=C2C(=O)OC)[N+](=O)[O-]
InChI Key
AYFBDJWRDWDJJZ-UHFFFAOYSA-N
Exact Mass
324.04200
H-Bond Acceptor
6
H-Bond Donor
0
What is the molecular formula of Methyl 4-nitro-1-(toluene-4-sulphonyl)-1H-pyrrole-2-carboxylate?
The molecular formula is C13H12N2O6S.
When was the compound created and modified?
The compound was created on March 15, 2010, and modified on December 30, 2023.
What is the IUPAC name of Methyl 4-nitro-1-(toluene-4-sulphonyl)-1H-pyrrole-2-carboxylate?
The IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-4-nitropyrrole-2-carboxylate.
What is the InChIKey of Methyl 4-nitro-1-(toluene-4-sulphonyl)-1H-pyrrole-2-carboxylate?
The InChIKey is AYFBDJWRDWDJJZ-UHFFFAOYSA-N.
How many hydrogen bond acceptors does the compound have?
The compound has 6 hydrogen bond acceptors.
What is the exact mass of Methyl 4-nitro-1-(toluene-4-sulphonyl)-1H-pyrrole-2-carboxylate?
The exact mass is 324.04160728 g/mol.
How many rotatable bond counts are there in the compound?
There are 4 rotatable bond counts.
What is the topological polar surface area of Methyl 4-nitro-1-(toluene-4-sulphonyl)-1H-pyrrole-2-carboxylate?
The topological polar surface area is 120 Å2.
Is the compound canonicalized?
Yes, the compound is canonicalized.
What is the complexity value of Methyl 4-nitro-1-(toluene-4-sulphonyl)-1H-pyrrole-2-carboxylate?
The complexity value is 530.
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