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

C12H13Cl2NO4S — CID 89098677

IUPAC[4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc([C@H]2OC(C(Cl)Cl)=N[C@@H]2CO)cc1
InChIInChI=1S/C12H13Cl2NO4S/c13-11(14)12-15-9(5-16)10(19-12)8-3-1-7(2-4-8)6-20(17)18/h1-4,9-11,16H,5-6H2,(H,17,18)/t9-,10-/m1/s1
InChIKeyHBLCOQLGWJJIGV-NXEZZACHSA-N
MW338.21 g/mol
LogP2.04
Rot. Bonds5

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

[4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid (PubChem CID 89098677) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is [4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
PubChem CID89098677
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name[4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
SMILESO=S(O)Cc1ccc([C@H]2OC(C(Cl)Cl)=N[C@@H]2CO)cc1
InChIInChI=1S/C12H13Cl2NO4S/c13-11(14)12-15-9(5-16)10(19-12)8-3-1-7(2-4-8)6-20(17)18/h1-4,9-11,16H,5-6H2,(H,17,18)/t9-,10-/m1/s1
InChIKeyHBLCOQLGWJJIGV-NXEZZACHSA-N
XLogP2.04
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.04
H-Bond Donors ≤ 52
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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Related Compounds

(4R,5R)-2-(Dichloromethyl)-4,5-dihydro-5-(4-mesylphenyl)oxazol-4-ylmethanol
CID 10688364
[4-[(4S,5R)-2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
CID 68299092
[4-[(4S,5R)-2-(dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
CID 134443166
[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
CID 169873921
[4-[2-(Dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinate
CID 174613043
[(4S,5S)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 134881204
[(4R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 135041058
[4-[2-(Dichloromethyl)-4-(fluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
CID 77465149
[4-[(4S,5R)-4-(fluoromethyl)-2-methyl-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
CID 158385322
2-(Dichloromethyl)-4,5-dihydro-5-(4-mesylphenyl)oxazol-4-ylmethanol
CID 19844279
(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole
CID 58339741
(4R,5R)-2-(dichloromethyl)-4-methyl-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 58339747

Frequently Asked Questions

What is the IUPAC name of [4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid (CID 89098677) is [4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid is O=S(O)Cc1ccc([C@H]2OC(C(Cl)Cl)=N[C@@H]2CO)cc1.
What is the InChIKey of [4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid?
The InChIKey is HBLCOQLGWJJIGV-NXEZZACHSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c13-11(14)12-15-9(5-16)10(19-12)8-3-1-7(2-4-8)6-20(17)18/h1-4,9-11,16H,5-6H2,(H,17,18)/t9-,10-/m1/s1.
What are the key properties of [4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid?
[4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid has a molecular weight of 338.21 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 89098677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).