3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid

C43H50F12O13S — CID 130178058

About 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid

3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid (PubChem CID 130178058) has the molecular formula C43H50F12O13S and a molecular weight of 1034.90 g/mol. Its IUPAC name is 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid
• PubChem CID: 130178058
• Molecular Formula: C43H50F12O13S
• Molecular Weight: 1034.90 g/mol
• Exact Mass: 1034.28
• IUPAC Name: 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid
• SMILES: O=C(OCCCC1CC2CCCC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C1)C2)c1cc(C(=O)OCC23CC4CC(C2)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C4)C3)cc(S(=O)(=O)O)c1
• InChI: InChI=1S/C43H50F12O13S/c44-40(45,46)38(60,41(47,48)49)6-9-66-33(58)36-5-1-3-24(18-36)11-25(19-36)4-2-8-65-31(56)28-13-29(15-30(14-28)69(62,63)64)32(57)68-23-35-16-26-12-27(17-35)21-37(20-26,22-35)34(59)67-10-7-39(61,42(50,51)52)43(53,54)55/h13-15,24-27,60-61H,1-12,16-23H2,(H,62,63,64)
• InChIKey: QNUMGBUBELVVGE-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 200.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.90
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid?

The IUPAC name of 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid (CID 130178058) is 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid.

What is the SMILES notation for 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid?

The canonical SMILES for 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid is O=C(OCCCC1CC2CCCC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C1)C2)c1cc(C(=O)OCC23CC4CC(C2)CC(C(=O)OCCC(O)(C(F)(F)F)C(F)(F)F)(C4)C3)cc(S(=O)(=O)O)c1.

What is the InChIKey of 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid?

The InChIKey is QNUMGBUBELVVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F12O13S/c44-40(45,46)38(60,41(47,48)49)6-9-66-33(58)36-5-1-3-24(18-36)11-25(19-36)4-2-8-65-31(56)28-13-29(15-30(14-28)69(62,63)64)32(57)68-23-35-16-26-12-27(17-35)21-37(20-26,22-35)34(59)67-10-7-39(61,42(50,51)52)43(53,54)55/h13-15,24-27,60-61H,1-12,16-23H2,(H,62,63,64).

What are the key properties of 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid?

3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid has a molecular weight of 1034.90 g/mol, XLogP of 8.78, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-1-adamantyl]methoxycarbonyl]-5-[3-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl-3-bicyclo[3.3.1]nonanyl]propoxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 130178058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).