2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid

C27H41FO9S — CID 177112204

About 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid

2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid (PubChem CID 177112204) has the molecular formula C27H41FO9S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid
• PubChem CID: 177112204
• Molecular Formula: C27H41FO9S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.25
• IUPAC Name: 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid
• SMILES: CC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)O)cc(F)c1OC(OC1CCCC1)C(C)C)OC1CCCC1
• InChI: InChI=1S/C27H41FO9S/c1-17(2)26(34-20-9-5-6-10-20)36-23-16-19(25(29)33-13-14-38(30,31)32)15-22(28)24(23)37-27(18(3)4)35-21-11-7-8-12-21/h15-18,20-21,26-27H,5-14H2,1-4H3,(H,30,31,32)
• InChIKey: WBHTURYLXCGWMH-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid?

The IUPAC name of 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid (CID 177112204) is 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid.

What is the SMILES notation for 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid?

The canonical SMILES for 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid is CC(C)C(Oc1cc(C(=O)OCCS(=O)(=O)O)cc(F)c1OC(OC1CCCC1)C(C)C)OC1CCCC1.

What is the InChIKey of 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid?

The InChIKey is WBHTURYLXCGWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41FO9S/c1-17(2)26(34-20-9-5-6-10-20)36-23-16-19(25(29)33-13-14-38(30,31)32)15-22(28)24(23)37-27(18(3)4)35-21-11-7-8-12-21/h15-18,20-21,26-27H,5-14H2,1-4H3,(H,30,31,32).

What are the key properties of 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid?

2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid has a molecular weight of 560.68 g/mol, XLogP of 5.51, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 177112204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).