[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate

C19H16Cl2F3NO4S — CID 87482631

IUPAC[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1COS(C)(=O)=O
InChIInChI=1S/C19H16Cl2F3NO4S/c1-11-5-12(3-4-13(11)10-28-30(2,26)27)17-9-18(29-25-17,19(22,23)24)14-6-15(20)8-16(21)7-14/h3-8H,9-10H2,1-2H3
InChIKeyQQWWWPWRGBVKHN-UHFFFAOYSA-N
MW482.31 g/mol
LogP5.36
Rot. Bonds5

About [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate

[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate (PubChem CID 87482631) has the molecular formula C19H16Cl2F3NO4S and a molecular weight of 482.31 g/mol. Its IUPAC name is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate
PubChem CID87482631
Molecular FormulaC19H16Cl2F3NO4S
Molecular Weight482.31 g/mol
Exact Mass481.01
IUPAC Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1COS(C)(=O)=O
InChIInChI=1S/C19H16Cl2F3NO4S/c1-11-5-12(3-4-13(11)10-28-30(2,26)27)17-9-18(29-25-17,19(22,23)24)14-6-15(20)8-16(21)7-14/h3-8H,9-10H2,1-2H3
InChIKeyQQWWWPWRGBVKHN-UHFFFAOYSA-N
XLogP5.36
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-Dichlorophenyl)-3-(3-fluoro-4-methylphenyl)-5-trifluoromethyl-4,5-dihydroisoxazole
CID 23159813
N-(5-(5-(3,5-dichlorophenyl)-4,5-dihydro-5-trifluoromethyl-3-isoxazolyl)-2-methylphenyl)methoxyacetamide
CID 53628316
{4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]naphthalen-1-yl}methyl methanesulfonate
CID 58092094
4-[5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl]-2-methylbenzonitrile
CID 58200108
5-(3,5-dichlorophenyl)-3-(1,3-dihydro-2-benzofuran-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58200123
5-(3,5-Dichlorophenyl) 3-(4-methylphenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazole
CID 58223543
5-(3,5-Dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-4,5-dihydro-5-(trifluoromethyl)isoxazole
CID 58223544
5-(3,5-Dichlorophenyl)-3-(M-tolyl)-5-(trifluoromethyl)-4,5-dihydroisoxazole
CID 58533557
(E)-N-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-1-[5-chloro-2-(trifluoromethyl)phenyl]ethanimine
CID 59021265
5-(3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 59370905
5-(3,5-dichlorophenyl)-3-(1-methoxy-2,3-dihydro-1H-inden-5-yl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 66586130
1-{4-[5-(3,5-Dichloro-phenyl)-5-trifluoromethyl-4,5-dihydro-isoxazol-3-yl]-2-methyl-phenyl}-ethanol
CID 67124233

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate?
The IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate (CID 87482631) is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate?
The canonical SMILES for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1COS(C)(=O)=O.
What is the InChIKey of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate?
The InChIKey is QQWWWPWRGBVKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO4S/c1-11-5-12(3-4-13(11)10-28-30(2,26)27)17-9-18(29-25-17,19(22,23)24)14-6-15(20)8-16(21)7-14/h3-8H,9-10H2,1-2H3.
What are the key properties of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate?
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate has a molecular weight of 482.31 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate is sourced from PubChem (CID 87482631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).