[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate

C23H16Cl2F3NO4S — CID 175393484

IUPAC[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)cc1
InChIInChI=1S/C23H16Cl2F3NO4S/c1-14-2-8-20(9-3-14)34(30,31)32-19-6-4-15(5-7-19)21-13-22(33-29-21,23(26,27)28)16-10-17(24)12-18(25)11-16/h2-12H,13H2,1H3
InChIKeyKELSAHFYXKTRGS-UHFFFAOYSA-N
MW530.35 g/mol
LogP6.65
Rot. Bonds5

About [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate

[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 175393484) has the molecular formula C23H16Cl2F3NO4S and a molecular weight of 530.35 g/mol. Its IUPAC name is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID175393484
Molecular FormulaC23H16Cl2F3NO4S
Molecular Weight530.35 g/mol
Exact Mass529.01
IUPAC Name[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)cc1
InChIInChI=1S/C23H16Cl2F3NO4S/c1-14-2-8-20(9-3-14)34(30,31)32-19-6-4-15(5-7-19)21-13-22(33-29-21,23(26,27)28)16-10-17(24)12-18(25)11-16/h2-12H,13H2,1H3
InChIKeyKELSAHFYXKTRGS-UHFFFAOYSA-N
XLogP6.65
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.35
LogP ≤ 56.65
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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Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate (CID 175393484) is [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)cc1.
What is the InChIKey of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is KELSAHFYXKTRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3NO4S/c1-14-2-8-20(9-3-14)34(30,31)32-19-6-4-15(5-7-19)21-13-22(33-29-21,23(26,27)28)16-10-17(24)12-18(25)11-16/h2-12H,13H2,1H3.
What are the key properties of [4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate?
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 530.35 g/mol, XLogP of 6.65, 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]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 175393484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).