[4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate

C22H15FNO3S- — CID 174961710

IUPAC[4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate
SMILESO=S([O-])Cc1ccc(-c2ccc(-c3ncco3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16FNO3S/c23-19-8-5-17(6-9-19)21-13-18(22-24-11-12-27-22)7-10-20(21)16-3-1-15(2-4-16)14-28(25)26/h1-13H,14H2,(H,25,26)/p-1
InChIKeyWNOOQIAAQFFCNG-UHFFFAOYSA-M
MW392.43 g/mol
LogP5.19
Rot. Bonds5

About [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate

[4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate (PubChem CID 174961710) has the molecular formula C22H15FNO3S- and a molecular weight of 392.43 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate
PubChem CID174961710
Molecular FormulaC22H15FNO3S-
Molecular Weight392.43 g/mol
Exact Mass392.08
IUPAC Name[4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate
SMILESO=S([O-])Cc1ccc(-c2ccc(-c3ncco3)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H16FNO3S/c23-19-8-5-17(6-9-19)21-13-18(22-24-11-12-27-22)7-10-20(21)16-3-1-15(2-4-16)14-28(25)26/h1-13H,14H2,(H,25,26)/p-1
InChIKeyWNOOQIAAQFFCNG-UHFFFAOYSA-M
XLogP5.19
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate?
The IUPAC name of [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate (CID 174961710) is [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate?
The canonical SMILES for [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate is O=S([O-])Cc1ccc(-c2ccc(-c3ncco3)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate?
The InChIKey is WNOOQIAAQFFCNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H16FNO3S/c23-19-8-5-17(6-9-19)21-13-18(22-24-11-12-27-22)7-10-20(21)16-3-1-15(2-4-16)14-28(25)26/h1-13H,14H2,(H,25,26)/p-1.
What are the key properties of [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate?
[4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate has a molecular weight of 392.43 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinate is sourced from PubChem (CID 174961710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).