[4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate

C18H15FNO3S- — CID 174383831

IUPAC[4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate
SMILESO=S([O-])Cc1ccc(-c2cc(CO)cn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO3S/c19-16-5-7-17(8-6-16)20-10-14(11-21)9-18(20)15-3-1-13(2-4-15)12-24(22)23/h1-10,21H,11-12H2,(H,22,23)/p-1
InChIKeyZMFDPJMAQLFKIF-UHFFFAOYSA-M
MW344.39 g/mol
LogP3.15
Rot. Bonds5

About [4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate

[4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate (PubChem CID 174383831) has the molecular formula C18H15FNO3S- and a molecular weight of 344.39 g/mol. Its IUPAC name is [4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate
PubChem CID174383831
Molecular FormulaC18H15FNO3S-
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name[4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate
SMILESO=S([O-])Cc1ccc(-c2cc(CO)cn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H16FNO3S/c19-16-5-7-17(8-6-16)20-10-14(11-21)9-18(20)15-3-1-13(2-4-15)12-24(22)23/h1-10,21H,11-12H2,(H,22,23)/p-1
InChIKeyZMFDPJMAQLFKIF-UHFFFAOYSA-M
XLogP3.15
TPSA65.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(4-Fluorophenyl)methyl]indol-3-yl]methanol
CID 15312694
[1-[(3-Fluorophenyl)methyl]indol-3-yl]methanol
CID 20109672
[5-Fluoro-1-[(4-methylphenyl)methyl]indol-3-yl]methanol
CID 52951101
1-(4-Fluorophenyl)-4-hydroxymethyl-5-methyl-2-(4-methylsulfonylphenyl)pyrrole
CID 10546382
{1-[4-(trifluoromethyl)benzyl]-1H-indol-3-yl}methanol
CID 52950960
Hydroxymethyltriprolidine
CID 6439092
1-(1-Benzenesulfonyl-1H-pyrrol-3-yl)-1-phenyl-methanol
CID 475642
[1-(Benzenesulfonyl)pyrrol-3-yl]-(2-fluorophenyl)methanol
CID 475647
1-[1-(Toluene-4-sulfonyl)-1H-pyrrol-3-yl]-1-p-tolyl-methanol
CID 475658
1-(1-Benzenesulfonyl-1H-pyrrol-3-yl)-1-p-tolyl-methanol
CID 475643
[1-(Benzenesulfonyl)pyrrol-3-yl]-(2,6-difluorophenyl)methanol
CID 475648
(5-Fluoro-2-pyrrol-1-ylphenyl)methanol
CID 44614022

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate (CID 174383831) is [4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate is O=S([O-])Cc1ccc(-c2cc(CO)cn2-c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate?
The InChIKey is ZMFDPJMAQLFKIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16FNO3S/c19-16-5-7-17(8-6-16)20-10-14(11-21)9-18(20)15-3-1-13(2-4-15)12-24(22)23/h1-10,21H,11-12H2,(H,22,23)/p-1.
What are the key properties of [4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate?
[4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate has a molecular weight of 344.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrol-2-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174383831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).