[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid

C17H14FNO2S — CID 174382296

IUPAC[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2cccn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H14FNO2S/c18-15-7-9-16(10-8-15)19-11-1-2-17(19)14-5-3-13(4-6-14)12-22(20)21/h1-11H,12H2,(H,20,21)
InChIKeyIRDWJSOFTIWDLQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.01
Rot. Bonds4

About [4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid

[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid (PubChem CID 174382296) has the molecular formula C17H14FNO2S and a molecular weight of 315.37 g/mol. Its IUPAC name is [4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid
PubChem CID174382296
Molecular FormulaC17H14FNO2S
Molecular Weight315.37 g/mol
Exact Mass315.07
IUPAC Name[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(-c2cccn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H14FNO2S/c18-15-7-9-16(10-8-15)19-11-1-2-17(19)14-5-3-13(4-6-14)12-22(20)21/h1-11H,12H2,(H,20,21)
InChIKeyIRDWJSOFTIWDLQ-UHFFFAOYSA-N
XLogP4.01
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate
CID 174383831
[4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
CID 70334302
[4-[2-(4-methylsulfonylphenyl)pyrrol-1-yl]phenyl]methanol
CID 21221458
[4-[2-(4-fluorophenyl)-4,4-dimethylcyclopenten-1-yl]phenyl]methanesulfinic acid
CID 174470442
[4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
CID 70335054
[4-[4-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]methanesulfinic acid
CID 174491571
[4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid
CID 174470431
[4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate
CID 174433339
(4-piperazin-1-ylphenyl)methanesulfinic acid
CID 174675760
[4-[5-cyclohexyl-1-(4-fluorophenyl)-6-oxopyridazin-4-yl]phenyl]methanesulfinic acid
CID 174378598
[4-[2-(4-fluorophenyl)-6-(trifluoromethyl)-4-pyridinyl]phenyl]methanesulfinic acid
CID 174961708
2-(4-methylsulfinylphenyl)-1-(4-methylsulfonylphenyl)pyrrole
CID 21221534

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid (CID 174382296) is [4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid is O=S(O)Cc1ccc(-c2cccn2-c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid?
The InChIKey is IRDWJSOFTIWDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO2S/c18-15-7-9-16(10-8-15)19-11-1-2-17(19)14-5-3-13(4-6-14)12-22(20)21/h1-11H,12H2,(H,20,21).
What are the key properties of [4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid?
[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid has a molecular weight of 315.37 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174382296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).