3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid

C45H54F6O13S3 — CID 129273064

IUPAC3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid
SMILESCC(C)c1cccc(C(C)CC2C3CC4CC(C3)CC2(COC(=O)c2cc(C(=O)OCC35CC6CC(CC(C6)C3)C5)cc(S(=O)(=O)O)c2)C4)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C45H54F6O13S3/c1-24(2)35-5-4-6-36(38(35)64-67(60,61)45(50,51)43(46,47)44(48,49)66(57,58)59)25(3)7-37-31-12-29-11-30(13-31)21-42(37,20-29)23-63-40(53)33-14-32(15-34(16-33)65(54,55)56)39(52)62-22-41-17-26-8-27(18-41)10-28(9-26)19-41/h4-6,14-16,24-31,37H,7-13,17-23H2,1-3H3,(H,54,55,56)(H,57,58,59)
InChIKeyZLLFDANSJILHFH-UHFFFAOYSA-N
MW1013.10 g/mol
LogP9.64
Rot. Bonds17

About 3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid

3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid (PubChem CID 129273064) has the molecular formula C45H54F6O13S3 and a molecular weight of 1013.10 g/mol. Its IUPAC name is 3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid
PubChem CID129273064
Molecular FormulaC45H54F6O13S3
Molecular Weight1013.10 g/mol
Exact Mass1012.26
IUPAC Name3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid
SMILESCC(C)c1cccc(C(C)CC2C3CC4CC(C3)CC2(COC(=O)c2cc(C(=O)OCC35CC6CC(CC(C6)C3)C5)cc(S(=O)(=O)O)c2)C4)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C45H54F6O13S3/c1-24(2)35-5-4-6-36(38(35)64-67(60,61)45(50,51)43(46,47)44(48,49)66(57,58)59)25(3)7-37-31-12-29-11-30(13-31)21-42(37,20-29)23-63-40(53)33-14-32(15-34(16-33)65(54,55)56)39(52)62-22-41-17-26-8-27(18-41)10-28(9-26)19-41/h4-6,14-16,24-31,37H,7-13,17-23H2,1-3H3,(H,54,55,56)(H,57,58,59)
InChIKeyZLLFDANSJILHFH-UHFFFAOYSA-N
XLogP9.64
TPSA204.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.10
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
The IUPAC name of 3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid (CID 129273064) is 3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid is CC(C)c1cccc(C(C)CC2C3CC4CC(C3)CC2(COC(=O)c2cc(C(=O)OCC35CC6CC(CC(C6)C3)C5)cc(S(=O)(=O)O)c2)C4)c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
The InChIKey is ZLLFDANSJILHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F6O13S3/c1-24(2)35-5-4-6-36(38(35)64-67(60,61)45(50,51)43(46,47)44(48,49)66(57,58)59)25(3)7-37-31-12-29-11-30(13-31)21-42(37,20-29)23-63-40(53)33-14-32(15-34(16-33)65(54,55)56)39(52)62-22-41-17-26-8-27(18-41)10-28(9-26)19-41/h4-6,14-16,24-31,37H,7-13,17-23H2,1-3H3,(H,54,55,56)(H,57,58,59).
What are the key properties of 3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid?
3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid has a molecular weight of 1013.10 g/mol, XLogP of 9.64, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantylmethoxycarbonyl)-5-[[2-[2-[2-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxy-3-propan-2-ylphenyl]propyl]-1-adamantyl]methoxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 129273064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).