[4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid

C12H12Cl2FNO3S — CID 77465149

IUPAC[4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(C2OC(C(Cl)Cl)=NC2CF)cc1
InChIInChI=1S/C12H12Cl2FNO3S/c13-11(14)12-16-9(5-15)10(19-12)8-3-1-7(2-4-8)6-20(17)18/h1-4,9-11H,5-6H2,(H,17,18)
InChIKeyMBTLGASBTBNIJB-UHFFFAOYSA-N
MW340.20 g/mol
LogP3.02
Rot. Bonds5

About [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid

[4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid (PubChem CID 77465149) has the molecular formula C12H12Cl2FNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
PubChem CID77465149
Molecular FormulaC12H12Cl2FNO3S
Molecular Weight340.20 g/mol
Exact Mass338.99
IUPAC Name[4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc(C2OC(C(Cl)Cl)=NC2CF)cc1
InChIInChI=1S/C12H12Cl2FNO3S/c13-11(14)12-16-9(5-15)10(19-12)8-3-1-7(2-4-8)6-20(17)18/h1-4,9-11H,5-6H2,(H,17,18)
InChIKeyMBTLGASBTBNIJB-UHFFFAOYSA-N
XLogP3.02
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid (CID 77465149) is [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid is O=S(O)Cc1ccc(C2OC(C(Cl)Cl)=NC2CF)cc1.
What is the InChIKey of [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid?
The InChIKey is MBTLGASBTBNIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO3S/c13-11(14)12-16-9(5-15)10(19-12)8-3-1-7(2-4-8)6-20(17)18/h1-4,9-11H,5-6H2,(H,17,18).
What are the key properties of [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid?
[4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid has a molecular weight of 340.20 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 77465149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).