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

C22H16FNO3S — CID 174961711

IUPAC[4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinic acid
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)
InChIKeyWNOOQIAAQFFCNG-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.54
Rot. Bonds5

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

[4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinic acid (PubChem CID 174961711) has the molecular formula C22H16FNO3S and a molecular weight of 393.44 g/mol. Its IUPAC name is [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinic acid
PubChem CID174961711
Molecular FormulaC22H16FNO3S
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC Name[4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinic acid
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)
InChIKeyWNOOQIAAQFFCNG-UHFFFAOYSA-N
XLogP5.54
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]methanesulfinic acid?
The IUPAC name of [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinic acid (CID 174961711) is [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinic acid 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]methanesulfinic acid?
The InChIKey is WNOOQIAAQFFCNG-UHFFFAOYSA-N. 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).
What are the key properties of [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinic acid?
[4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinic acid has a molecular weight of 393.44 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluorophenyl)-4-(1,3-oxazol-2-yl)phenyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174961711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).