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

C19H14Cl2F3NO4S — CID 175393496

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

1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid (PubChem CID 175393496) has the molecular formula C19H14Cl2F3NO4S and a molecular weight of 480.29 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid
• PubChem CID: 175393496
• Molecular Formula: C19H14Cl2F3NO4S
• Molecular Weight: 480.29 g/mol
• Exact Mass: 479.00
• IUPAC Name: 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid
• SMILES: O=S(=O)(O)C1(c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)CC1
• InChI: InChI=1S/C19H14Cl2F3NO4S/c20-14-7-13(8-15(21)9-14)18(19(22,23)24)10-16(25-29-18)11-1-3-12(4-2-11)17(5-6-17)30(26,27)28/h1-4,7-9H,5-6,10H2,(H,26,27,28)
• InChIKey: QRRVTCJMWAEJGY-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 75.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.29
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid?

The IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid (CID 175393496) is 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid.

What is the SMILES notation for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid?

The canonical SMILES for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid is O=S(=O)(O)C1(c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)CC1.

What is the InChIKey of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid?

The InChIKey is QRRVTCJMWAEJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO4S/c20-14-7-13(8-15(21)9-14)18(19(22,23)24)10-16(25-29-18)11-1-3-12(4-2-11)17(5-6-17)30(26,27)28/h1-4,7-9H,5-6,10H2,(H,26,27,28).

What are the key properties of 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid?

1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid has a molecular weight of 480.29 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclopropane-1-sulfonic acid is sourced from PubChem (CID 175393496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).