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

C19H16Cl2F3NO4S — CID 90695121

IUPAC[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)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/h3-9,25H,10H2,1-2H3
InChIKeyBREVSIPOUJKQCR-UHFFFAOYSA-N
MW482.31 g/mol
LogP5.11
Rot. Bonds5

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

[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate (PubChem CID 90695121) 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)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate
PubChem CID90695121
Molecular FormulaC19H16Cl2F3NO4S
Molecular Weight482.31 g/mol
Exact Mass481.01
IUPAC Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate
SMILESCc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)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/h3-9,25H,10H2,1-2H3
InChIKeyBREVSIPOUJKQCR-UHFFFAOYSA-N
XLogP5.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate?
The IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate (CID 90695121) is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate?
The canonical SMILES for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate is Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)ccc1COS(C)(=O)=O.
What is the InChIKey of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate?
The InChIKey is BREVSIPOUJKQCR-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/h3-9,25H,10H2,1-2H3.
What are the key properties of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate?
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate has a molecular weight of 482.31 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methyl methanesulfonate is sourced from PubChem (CID 90695121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).