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

C35H48FO9S- — CID 177111639

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

4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (PubChem CID 177111639) has the molecular formula C35H48FO9S- and a molecular weight of 663.83 g/mol. Its IUPAC name is 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

Molecular Properties

• Compound Name: 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
• PubChem CID: 177111639
• Molecular Formula: C35H48FO9S-
• Molecular Weight: 663.83 g/mol
• Exact Mass: 663.30
• IUPAC Name: 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate
• 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)/p-1
• InChIKey: UIDIJEBIXZFCHV-UHFFFAOYSA-M
• XLogP: 8.02
• TPSA: 120.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.83
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-ylbenzenesulfonate?

The IUPAC name of 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate (CID 177111639) is 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate.

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

The canonical SMILES for 4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate 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-ylbenzenesulfonate?

The InChIKey is UIDIJEBIXZFCHV-UHFFFAOYSA-M. 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)/p-1.

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

4-[3,4-bis(1-cyclopentyloxy-2-methylpropoxy)-5-fluorobenzoyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonate has a molecular weight of 663.83 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 9 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-ylbenzenesulfonate is sourced from PubChem (CID 177111639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).