4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate

C25H29F2O6S- — CID 177112081

About 4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate

4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 177112081) has the molecular formula C25H29F2O6S- and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
• PubChem CID: 177112081
• Molecular Formula: C25H29F2O6S-
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.17
• IUPAC Name: 4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
• SMILES: Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cc(F)c(F)c(OC2(C(C)C)CCCC2)c1
• InChI: InChI=1S/C25H30F2O6S/c1-14(2)18-13-20(16(5)10-22(18)34(29,30)31)32-24(28)17-11-19(26)23(27)21(12-17)33-25(15(3)4)8-6-7-9-25/h10-15H,6-9H2,1-5H3,(H,29,30,31)/p-1
• InChIKey: CANOLBZKRLYIRK-UHFFFAOYSA-M
• XLogP: 5.87
• TPSA: 92.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?

The IUPAC name of 4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (CID 177112081) is 4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

What is the SMILES notation for 4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?

The canonical SMILES for 4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1cc(F)c(F)c(OC2(C(C)C)CCCC2)c1.

What is the InChIKey of 4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?

The InChIKey is CANOLBZKRLYIRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30F2O6S/c1-14(2)18-13-20(16(5)10-22(18)34(29,30)31)32-24(28)17-11-19(26)23(27)21(12-17)33-25(15(3)4)8-6-7-9-25/h10-15H,6-9H2,1-5H3,(H,29,30,31)/p-1.

What are the key properties of 4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate?

4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 495.56 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,4-difluoro-5-(1-propan-2-ylcyclopentyl)oxybenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 177112081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).