4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

C35H49FO9S — CID 177111640

About 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (PubChem CID 177111640) has the molecular formula C35H49FO9S and a molecular weight of 664.83 g/mol. Its IUPAC name is 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
• PubChem CID: 177111640
• Molecular Formula: C35H49FO9S
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.31
• IUPAC Name: 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1cc(F)c(OC(OC2CCCC2)C(C)C)c(OC(OC2CCCC2)C(C)C)c1
• InChI: InChI=1S/C35H49FO9S/c1-20(2)27-19-29(23(7)16-31(27)46(38,39)40)43-33(37)24-17-28(36)32(45-35(22(5)6)42-26-14-10-11-15-26)30(18-24)44-34(21(3)4)41-25-12-8-9-13-25/h16-22,25-26,34-35H,8-15H2,1-7H3,(H,38,39,40)
• InChIKey: UIDIJEBIXZFCHV-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	8.36
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': '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-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The IUPAC name of 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (CID 177111640) is 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.

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

The canonical SMILES for 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)c1cc(F)c(OC(OC2CCCC2)C(C)C)c(OC(OC2CCCC2)C(C)C)c1.

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

The InChIKey is UIDIJEBIXZFCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FO9S/c1-20(2)27-19-29(23(7)16-31(27)46(38,39)40)43-33(37)24-17-28(36)32(45-35(22(5)6)42-26-14-10-11-15-26)30(18-24)44-34(21(3)4)41-25-12-8-9-13-25/h16-22,25-26,34-35H,8-15H2,1-7H3,(H,38,39,40).

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

4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 664.83 g/mol, XLogP of 8.36, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 177111640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).