(2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate

C12H11NO4S — CID 174926523

IUPAC(2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate
SMILESCS(=O)(=O)c1ccccc1OC(=O)c1ccc[nH]1
InChIInChI=1S/C12H11NO4S/c1-18(15,16)11-7-3-2-6-10(11)17-12(14)9-5-4-8-13-9/h2-8,13H,1H3
InChIKeyIGQNMNKFHAHOBF-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.64
Rot. Bonds3

About (2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate

(2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate (PubChem CID 174926523) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is (2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate
PubChem CID174926523
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name(2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate
SMILESCS(=O)(=O)c1ccccc1OC(=O)c1ccc[nH]1
InChIInChI=1S/C12H11NO4S/c1-18(15,16)11-7-3-2-6-10(11)17-12(14)9-5-4-8-13-9/h2-8,13H,1H3
InChIKeyIGQNMNKFHAHOBF-UHFFFAOYSA-N
XLogP1.64
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 9310726
(4-fluorophenyl) 1H-pyrrole-2-carboxylate
CID 137320425
2-methyl-2-(2-methylsulfonylphenoxy)propanoic acid
CID 66887294
[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805410
3-(2-methylsulfonylphenoxy)azetidine
CID 63105548
(2-ethylsulfonylphenyl) benzoate
CID 174700811
methyl N-(2-methylsulfonylphenyl)carbamate
CID 117062831
[1-methyl-2-oxo-3-(1H-pyrrole-2-carbonyloxy)quinolin-4-yl] 1H-pyrrole-2-carboxylate
CID 19776650
[2-(dimethylamino)-4-[2-[3-(dimethylamino)-4-(1H-pyrrole-2-carbonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1H-pyrrole-2-carboxylate
CID 22974543
(2-ethoxyphenyl)-(1H-pyrrol-2-yl)methanone
CID 63749253
(6-ethyl-3-oxo-2H-pyridin-4-yl) 1H-pyrrole-2-carboxylate
CID 170205912
2-amino-2-methyl-N-(2-methylsulfonylphenyl)propanamide
CID 61265607

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate?
The IUPAC name of (2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate (CID 174926523) is (2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate?
The canonical SMILES for (2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate is CS(=O)(=O)c1ccccc1OC(=O)c1ccc[nH]1.
What is the InChIKey of (2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate?
The InChIKey is IGQNMNKFHAHOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-18(15,16)11-7-3-2-6-10(11)17-12(14)9-5-4-8-13-9/h2-8,13H,1H3.
What are the key properties of (2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate?
(2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate has a molecular weight of 265.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonylphenyl) 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 174926523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).