[4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate

C18H14F2NO2S- — CID 174433339

IUPAC[4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate
SMILESCc1cc(-c2ccc(CS(=O)[O-])cc2)n(-c2ccc(F)cc2)c1F
InChIInChI=1S/C18H15F2NO2S/c1-12-10-17(14-4-2-13(3-5-14)11-24(22)23)21(18(12)20)16-8-6-15(19)7-9-16/h2-10H,11H2,1H3,(H,22,23)/p-1
InChIKeyBBTRXHOWBDTAIL-UHFFFAOYSA-M
MW346.38 g/mol
LogP4.11
Rot. Bonds4

About [4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate

[4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate (PubChem CID 174433339) has the molecular formula C18H14F2NO2S- and a molecular weight of 346.38 g/mol. Its IUPAC name is [4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate
PubChem CID174433339
Molecular FormulaC18H14F2NO2S-
Molecular Weight346.38 g/mol
Exact Mass346.07
IUPAC Name[4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate
SMILESCc1cc(-c2ccc(CS(=O)[O-])cc2)n(-c2ccc(F)cc2)c1F
InChIInChI=1S/C18H15F2NO2S/c1-12-10-17(14-4-2-13(3-5-14)11-24(22)23)21(18(12)20)16-8-6-15(19)7-9-16/h2-10H,11H2,1H3,(H,22,23)/p-1
InChIKeyBBTRXHOWBDTAIL-UHFFFAOYSA-M
XLogP4.11
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate
CID 174386323
4-[[1-(4-ethylphenyl)-5-(4-fluorophenyl)-2-methylpyrrol-3-yl]methyl]thiomorpholine
CID 24881955
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 42785293
1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole
CID 155521151
[4-[1-(4-fluorophenyl)pyrrol-2-yl]phenyl]methanesulfinic acid
CID 174382296
1-(4-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 58358774
5-(4-chlorophenyl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 42785571
(3-ethyl-5-fluorophenyl)methanesulfinate
CID 174542118
N-(4-ethylphenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 42791680
[4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanesulfinate
CID 174457746
[4-[3-(difluoromethyl)-1-(4-hydroxyphenyl)pyrazol-5-yl]phenyl]methanesulfinate
CID 174283623

Frequently Asked Questions

What is the IUPAC name of [4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate (CID 174433339) is [4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate is Cc1cc(-c2ccc(CS(=O)[O-])cc2)n(-c2ccc(F)cc2)c1F.
What is the InChIKey of [4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate?
The InChIKey is BBTRXHOWBDTAIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15F2NO2S/c1-12-10-17(14-4-2-13(3-5-14)11-24(22)23)21(18(12)20)16-8-6-15(19)7-9-16/h2-10H,11H2,1H3,(H,22,23)/p-1.
What are the key properties of [4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate?
[4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate has a molecular weight of 346.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-fluoro-1-(4-fluorophenyl)-4-methylpyrrol-2-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174433339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).