4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole

C12H12FNO2S — CID 14934201

IUPAC4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole
SMILESCc1ccc(S(=O)(=O)c2[nH]cc(F)c2C)cc1
InChIInChI=1S/C12H12FNO2S/c1-8-3-5-10(6-4-8)17(15,16)12-9(2)11(13)7-14-12/h3-7,14H,1-2H3
InChIKeyJFZSJWVUJMGBCF-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.60
Rot. Bonds2

About 4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole

4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole (PubChem CID 14934201) has the molecular formula C12H12FNO2S and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole.

Molecular Properties

Compound Name4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole
PubChem CID14934201
Molecular FormulaC12H12FNO2S
Molecular Weight253.30 g/mol
Exact Mass253.06
IUPAC Name4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole
SMILESCc1ccc(S(=O)(=O)c2[nH]cc(F)c2C)cc1
InChIInChI=1S/C12H12FNO2S/c1-8-3-5-10(6-4-8)17(15,16)12-9(2)11(13)7-14-12/h3-7,14H,1-2H3
InChIKeyJFZSJWVUJMGBCF-UHFFFAOYSA-N
XLogP2.60
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole?
The IUPAC name of 4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole (CID 14934201) is 4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole.
What is the SMILES notation for 4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole?
The canonical SMILES for 4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole is Cc1ccc(S(=O)(=O)c2[nH]cc(F)c2C)cc1.
What is the InChIKey of 4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole?
The InChIKey is JFZSJWVUJMGBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S/c1-8-3-5-10(6-4-8)17(15,16)12-9(2)11(13)7-14-12/h3-7,14H,1-2H3.
What are the key properties of 4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole?
4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole has a molecular weight of 253.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrole is sourced from PubChem (CID 14934201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).