methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate

C13H13NO4S — CID 176548343

IUPACmethyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(S(C)(=O)=O)c2)c[nH]1
InChIInChI=1S/C13H13NO4S/c1-18-13(15)12-7-10(8-14-12)9-4-3-5-11(6-9)19(2,16)17/h3-8,14H,1-2H3
InChIKeyUEOQVTMJTPJSKG-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.87
Rot. Bonds3

About methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate

methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 176548343) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate
PubChem CID176548343
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namemethyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(S(C)(=O)=O)c2)c[nH]1
InChIInChI=1S/C13H13NO4S/c1-18-13(15)12-7-10(8-14-12)9-4-3-5-11(6-9)19(2,16)17/h3-8,14H,1-2H3
InChIKeyUEOQVTMJTPJSKG-UHFFFAOYSA-N
XLogP1.87
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate (CID 176548343) is methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2cccc(S(C)(=O)=O)c2)c[nH]1.
What is the InChIKey of methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is UEOQVTMJTPJSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-18-13(15)12-7-10(8-14-12)9-4-3-5-11(6-9)19(2,16)17/h3-8,14H,1-2H3.
What are the key properties of methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate?
methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylsulfonylphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 176548343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).