(4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde

C12H11Cl2NO4S — CID 58339735

IUPAC(4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde
SMILESO=C[C@H]1N=C(C(Cl)Cl)O[C@@H]1c1ccc(COOS)cc1
InChIInChI=1S/C12H11Cl2NO4S/c13-11(14)12-15-9(5-16)10(18-12)8-3-1-7(2-4-8)6-17-19-20/h1-5,9-11,20H,6H2/t9-,10-/m1/s1
InChIKeyFDVCNFDOVVEGOA-NXEZZACHSA-N
MW336.20 g/mol
LogP2.82
Rot. Bonds6

About (4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde

(4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde (PubChem CID 58339735) has the molecular formula C12H11Cl2NO4S and a molecular weight of 336.20 g/mol. Its IUPAC name is (4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde
PubChem CID58339735
Molecular FormulaC12H11Cl2NO4S
Molecular Weight336.20 g/mol
Exact Mass334.98
IUPAC Name(4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde
SMILESO=C[C@H]1N=C(C(Cl)Cl)O[C@@H]1c1ccc(COOS)cc1
InChIInChI=1S/C12H11Cl2NO4S/c13-11(14)12-15-9(5-16)10(18-12)8-3-1-7(2-4-8)6-17-19-20/h1-5,9-11,20H,6H2/t9-,10-/m1/s1
InChIKeyFDVCNFDOVVEGOA-NXEZZACHSA-N
XLogP2.82
TPSA57.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(4R,5R)-2-(dichloromethyl)-4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]methanesulfinic acid
CID 89098677
4-benzyl-6-(4-phenylmethoxyphenyl)morpholine-3-carbaldehyde
CID 174661002
1-chloro-1-[(4S,5S)-4-(methoxymethyl)-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-3-methylbutan-2-ol
CID 10805022
(4-chlorophenyl)methoxy-(dichloromethyl)-dimethylsilane
CID 580802
4-methyl-5-phenyl-2-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 73120912
2-methoxy-2-phenylmethoxyacetaldehyde
CID 87601586
(4S,5R)-2-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]methoxymethyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole
CID 59919120
3,3-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 160984171
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-2-methylpent-2-enoic acid
CID 11349523
(1S,3aS,5S,7aR)-5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde
CID 11729118
(2R,3S)-2-(4-bromophenyl)-3-(phenylmethoxymethyl)oxirane
CID 135762701
(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)propanal
CID 10872677

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde?
The IUPAC name of (4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde (CID 58339735) is (4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for (4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for (4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde is O=C[C@H]1N=C(C(Cl)Cl)O[C@@H]1c1ccc(COOS)cc1.
What is the InChIKey of (4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde?
The InChIKey is FDVCNFDOVVEGOA-NXEZZACHSA-N. The full InChI is InChI=1S/C12H11Cl2NO4S/c13-11(14)12-15-9(5-16)10(18-12)8-3-1-7(2-4-8)6-17-19-20/h1-5,9-11,20H,6H2/t9-,10-/m1/s1.
What are the key properties of (4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde?
(4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde has a molecular weight of 336.20 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(dichloromethyl)-5-[4-(sulfanylperoxymethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 58339735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).