[(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol

C12H13Cl2NO4S — CID 72722117

IUPAC[(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
SMILESCS(=O)(=O)c1ccc([C@H]2OC(C(Cl)Cl)=N[C@H]2CO)cc1
InChIInChI=1S/C12H13Cl2NO4S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-16)15-12(19-10)11(13)14/h2-5,9-11,16H,6H2,1H3/t9-,10+/m0/s1
InChIKeyFDEUVCZXCFSQEE-VHSXEESVSA-N
MW338.21 g/mol
LogP1.72
Rot. Bonds4

About [(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol

[(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol (PubChem CID 72722117) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is [(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
PubChem CID72722117
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name[(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol
SMILESCS(=O)(=O)c1ccc([C@H]2OC(C(Cl)Cl)=N[C@H]2CO)cc1
InChIInChI=1S/C12H13Cl2NO4S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-16)15-12(19-10)11(13)14/h2-5,9-11,16H,6H2,1H3/t9-,10+/m0/s1
InChIKeyFDEUVCZXCFSQEE-VHSXEESVSA-N
XLogP1.72
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol with MolForge

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

Launch Full Analysis

Related Compounds

2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-ol;methane
CID 174949074
[(2R,3R)-5-(dichloromethyl)-2-(4-methylsulfonylphenyl)-2,3-dihydro-1H-pyrrol-3-yl]methanol
CID 141256695
ethyl 2-[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]-3-phenylpropanoate
CID 59992179
(4R,5R)-2-(dichloromethyl)-4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazole;sulfur dioxide
CID 123477614
chloro-(4-methylsulfonylphenyl)methanol
CID 172793429
N-[(2R)-2-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propyl]benzenesulfonamide
CID 15319326
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
[(3S,3aS,9bR)-1-[(4-methylsulfonylphenyl)methyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-3-yl]methanol
CID 146120467
1-(benzenesulfonyl)-4-methylsulfonylbenzene
CID 13498252
methane;methylsulfonylbenzene;4-methylsulfonylphenol
CID 161395670
ethane;(1S)-1-(4-methylsulfonylphenyl)ethanol
CID 143418064

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The IUPAC name of [(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol (CID 72722117) is [(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol is CS(=O)(=O)c1ccc([C@H]2OC(C(Cl)Cl)=N[C@H]2CO)cc1.
What is the InChIKey of [(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol?
The InChIKey is FDEUVCZXCFSQEE-VHSXEESVSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c1-20(17,18)8-4-2-7(3-5-8)10-9(6-16)15-12(19-10)11(13)14/h2-5,9-11,16H,6H2,1H3/t9-,10+/m0/s1.
What are the key properties of [(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol?
[(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol has a molecular weight of 338.21 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2-(dichloromethyl)-5-(4-methylsulfonylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 72722117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).