1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole

C11H12FNO2S — CID 141349742

IUPAC1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole
SMILESCC1(S(=O)(=O)n2cccc2)C=C(F)C=CC1
InChIInChI=1S/C11H12FNO2S/c1-11(6-4-5-10(12)9-11)16(14,15)13-7-2-3-8-13/h2-5,7-9H,6H2,1H3
InChIKeyNMZCPAPXHQOYIL-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.24
Rot. Bonds2

About 1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole

1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole (PubChem CID 141349742) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole.

Molecular Properties

Compound Name1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole
PubChem CID141349742
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole
SMILESCC1(S(=O)(=O)n2cccc2)C=C(F)C=CC1
InChIInChI=1S/C11H12FNO2S/c1-11(6-4-5-10(12)9-11)16(14,15)13-7-2-3-8-13/h2-5,7-9H,6H2,1H3
InChIKeyNMZCPAPXHQOYIL-UHFFFAOYSA-N
XLogP2.24
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole?
The IUPAC name of 1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole (CID 141349742) is 1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole.
What is the SMILES notation for 1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole?
The canonical SMILES for 1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole is CC1(S(=O)(=O)n2cccc2)C=C(F)C=CC1.
What is the InChIKey of 1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole?
The InChIKey is NMZCPAPXHQOYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-11(6-4-5-10(12)9-11)16(14,15)13-7-2-3-8-13/h2-5,7-9H,6H2,1H3.
What are the key properties of 1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole?
1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole has a molecular weight of 241.29 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrole is sourced from PubChem (CID 141349742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).