[4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol

C59H74BF3O7S3 — CID 157467843

About [4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol

[4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol (PubChem CID 157467843) has the molecular formula C59H74BF3O7S3 and a molecular weight of 1059.24 g/mol. Its IUPAC name is [4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol.

Molecular Properties

• Compound Name: [4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol
• PubChem CID: 157467843
• Molecular Formula: C59H74BF3O7S3
• Molecular Weight: 1059.24 g/mol
• Exact Mass: 1058.46
• IUPAC Name: [4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol
• SMILES: CCC(CC)(c1ccc(C#CC2(O)CCSCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(C#CC2(O)CCSCC2)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
• InChI: InChI=1S/C32H43BO3S.C27H31F3O4S2/c1-9-32(10-2,26-12-11-25(23(3)21-26)15-16-31(34)17-19-37-20-18-31)27-13-14-28(24(4)22-27)33-35-29(5,6)30(7,8)36-33;1-5-26(6-2,23-9-10-24(20(4)18-23)34-36(32,33)27(28,29)30)22-8-7-21(19(3)17-22)11-12-25(31)13-15-35-16-14-25/h11-14,21-22,34H,9-10,17-20H2,1-8H3;7-10,17-18,31H,5-6,13-16H2,1-4H3
• InChIKey: BURNHVZGEWNNQH-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.24
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol?

The IUPAC name of [4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol (CID 157467843) is [4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol.

What is the SMILES notation for [4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol?

The canonical SMILES for [4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol is CCC(CC)(c1ccc(C#CC2(O)CCSCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCC(CC)(c1ccc(C#CC2(O)CCSCC2)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.

What is the InChIKey of [4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol?

The InChIKey is BURNHVZGEWNNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BO3S.C27H31F3O4S2/c1-9-32(10-2,26-12-11-25(23(3)21-26)15-16-31(34)17-19-37-20-18-31)27-13-14-28(24(4)22-27)33-35-29(5,6)30(7,8)36-33;1-5-26(6-2,23-9-10-24(20(4)18-23)34-36(32,33)27(28,29)30)22-8-7-21(19(3)17-22)11-12-25(31)13-15-35-16-14-25/h11-14,21-22,34H,9-10,17-20H2,1-8H3;7-10,17-18,31H,5-6,13-16H2,1-4H3.

What are the key properties of [4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol?

[4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol has a molecular weight of 1059.24 g/mol, XLogP of 12.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[2-(4-hydroxythian-4-yl)ethynyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;4-[2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethynyl]thian-4-ol is sourced from PubChem (CID 157467843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).