2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole

C12H13NO2S — CID 10799759

IUPAC2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole
SMILESCc1ccc(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIInChI=1S/C12H13NO2S/c1-9-3-8-12(13-9)10-4-6-11(7-5-10)16(2,14)15/h3-8,13H,1-2H3
InChIKeyIWZVXVSSPAXLLH-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.39
Rot. Bonds2

About 2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole

2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole (PubChem CID 10799759) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole.

Molecular Properties

Compound Name2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole
PubChem CID10799759
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole
SMILESCc1ccc(-c2ccc(S(C)(=O)=O)cc2)[nH]1
InChIInChI=1S/C12H13NO2S/c1-9-3-8-12(13-9)10-4-6-11(7-5-10)16(2,14)15/h3-8,13H,1-2H3
InChIKeyIWZVXVSSPAXLLH-UHFFFAOYSA-N
XLogP2.39
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole?
The IUPAC name of 2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole (CID 10799759) is 2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole.
What is the SMILES notation for 2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole?
The canonical SMILES for 2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole is Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)[nH]1.
What is the InChIKey of 2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole?
The InChIKey is IWZVXVSSPAXLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9-3-8-12(13-9)10-4-6-11(7-5-10)16(2,14)15/h3-8,13H,1-2H3.
What are the key properties of 2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole?
2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole has a molecular weight of 235.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylsulfonylphenyl)-1H-pyrrole is sourced from PubChem (CID 10799759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).