5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid

C25H24F2O7S2 — CID 159882630

About 5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid

5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid (PubChem CID 159882630) has the molecular formula C25H24F2O7S2 and a molecular weight of 538.59 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid.

Molecular Properties

• Compound Name: 5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid
• PubChem CID: 159882630
• Molecular Formula: C25H24F2O7S2
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.09
• IUPAC Name: 5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid
• SMILES: CC(=O)CC(CSC(=O)C(CS)CC(C)=O)C(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)O
• InChI: InChI=1S/C25H24F2O7S2/c1-13(28)7-16(11-35)25(33)36-12-17(8-14(2)29)24(32)34-22-6-3-15(9-20(22)23(30)31)19-5-4-18(26)10-21(19)27/h3-6,9-10,16-17,35H,7-8,11-12H2,1-2H3,(H,30,31)
• InChIKey: BSVCSRBYITWEIZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 114.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid?

The IUPAC name of 5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid (CID 159882630) is 5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid.

What is the SMILES notation for 5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid?

The canonical SMILES for 5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid is CC(=O)CC(CSC(=O)C(CS)CC(C)=O)C(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)O.

What is the InChIKey of 5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid?

The InChIKey is BSVCSRBYITWEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2O7S2/c1-13(28)7-16(11-35)25(33)36-12-17(8-14(2)29)24(32)34-22-6-3-15(9-20(22)23(30)31)19-5-4-18(26)10-21(19)27/h3-6,9-10,16-17,35H,7-8,11-12H2,1-2H3,(H,30,31).

What are the key properties of 5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid?

5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid has a molecular weight of 538.59 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-difluorophenyl)-2-[4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoyl]oxybenzoic acid is sourced from PubChem (CID 159882630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).