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

C12H11Cl2FNO3S- — CID 174613043

IUPAC[4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
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)/p-1
InChIKeyMBTLGASBTBNIJB-UHFFFAOYSA-M
MW339.20 g/mol
LogP2.68
Rot. Bonds5

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

[4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate (PubChem CID 174613043) has the molecular formula C12H11Cl2FNO3S- and a molecular weight of 339.20 g/mol. Its IUPAC name is [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
PubChem CID174613043
Molecular FormulaC12H11Cl2FNO3S-
Molecular Weight339.20 g/mol
Exact Mass337.98
IUPAC Name[4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
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)/p-1
InChIKeyMBTLGASBTBNIJB-UHFFFAOYSA-M
XLogP2.68
TPSA61.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate (CID 174613043) is [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate 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]methanesulfinate?
The InChIKey is MBTLGASBTBNIJB-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate?
[4-[2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate has a molecular weight of 339.20 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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]methanesulfinate is sourced from PubChem (CID 174613043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).