(3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium

C24H19F6O4S+ — CID 164746426

About (3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium

(3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium (PubChem CID 164746426) has the molecular formula C24H19F6O4S+ and a molecular weight of 517.47 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

Molecular Properties

• Compound Name: (3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
• PubChem CID: 164746426
• Molecular Formula: C24H19F6O4S+
• Molecular Weight: 517.47 g/mol
• Exact Mass: 517.09
• IUPAC Name: (3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium
• SMILES: COC(=O)c1cccc([S+](c2ccccc2)c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2)c1
• InChI: InChI=1S/C24H19F6O4S/c1-33-21(31)16-6-5-9-20(14-16)35(18-7-3-2-4-8-18)19-12-10-17(11-13-19)34-15-22(32,23(25,26)27)24(28,29)30/h2-14,32H,15H2,1H3/q+1
• InChIKey: GCJKZXQSECIWQM-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?

The IUPAC name of (3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium (CID 164746426) is (3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium.

What is the SMILES notation for (3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?

The canonical SMILES for (3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium is COC(=O)c1cccc([S+](c2ccccc2)c2ccc(OCC(O)(C(F)(F)F)C(F)(F)F)cc2)c1.

What is the InChIKey of (3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?

The InChIKey is GCJKZXQSECIWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6O4S/c1-33-21(31)16-6-5-9-20(14-16)35(18-7-3-2-4-8-18)19-12-10-17(11-13-19)34-15-22(32,23(25,26)27)24(28,29)30/h2-14,32H,15H2,1H3/q+1.

What are the key properties of (3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium?

(3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium has a molecular weight of 517.47 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxycarbonylphenyl)-phenyl-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]sulfanium is sourced from PubChem (CID 164746426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).