tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate

C72H123F9O15S3 — CID 102361363

IUPACtris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate
SMILESO=C(OCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F)c1cc(C(=O)OCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F)cc(C(=O)OCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C72H123F9O15S3/c73-70(74,75)97(85,86)94-58-52-46-40-34-28-22-16-10-4-1-7-13-19-25-31-37-43-49-55-91-67(82)64-61-65(68(83)92-56-50-44-38-32-26-20-14-8-2-5-11-17-23-29-35-41-47-53-59-95-98(87,88)71(76,77)78)63-66(62-64)69(84)93-57-51-45-39-33-27-21-15-9-3-6-12-18-24-30-36-42-48-54-60-96-99(89,90)72(79,80)81/h61-63H,1-60H2
InChIKeyUCTOQXCXTTVBHN-UHFFFAOYSA-N
MW1495.94 g/mol
LogP22.82
Rot. Bonds69

About tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate

tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate (PubChem CID 102361363) has the molecular formula C72H123F9O15S3 and a molecular weight of 1495.94 g/mol. Its IUPAC name is tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate
PubChem CID102361363
Molecular FormulaC72H123F9O15S3
Molecular Weight1495.94 g/mol
Exact Mass1494.79
IUPAC Nametris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate
SMILESO=C(OCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F)c1cc(C(=O)OCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F)cc(C(=O)OCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C72H123F9O15S3/c73-70(74,75)97(85,86)94-58-52-46-40-34-28-22-16-10-4-1-7-13-19-25-31-37-43-49-55-91-67(82)64-61-65(68(83)92-56-50-44-38-32-26-20-14-8-2-5-11-17-23-29-35-41-47-53-59-95-98(87,88)71(76,77)78)63-66(62-64)69(84)93-57-51-45-39-33-27-21-15-9-3-6-12-18-24-30-36-42-48-54-60-96-99(89,90)72(79,80)81/h61-63H,1-60H2
InChIKeyUCTOQXCXTTVBHN-UHFFFAOYSA-N
XLogP22.82
TPSA209.01 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds69
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001495.94
LogP ≤ 522.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

8-(trifluoromethylsulfonyloxy)octyl benzoate
CID 101111021
5-bromopentyl trifluoromethanesulfonate
CID 24975322
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
5-methylsulfonyloxypentyl benzoate
CID 71445685
3-aminopropyl trifluoromethanesulfonate
CID 129180621
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433
tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate
CID 129159657
dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate
CID 19089339

Frequently Asked Questions

What is the IUPAC name of tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate?
The IUPAC name of tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate (CID 102361363) is tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate is O=C(OCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F)c1cc(C(=O)OCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F)cc(C(=O)OCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate?
The InChIKey is UCTOQXCXTTVBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H123F9O15S3/c73-70(74,75)97(85,86)94-58-52-46-40-34-28-22-16-10-4-1-7-13-19-25-31-37-43-49-55-91-67(82)64-61-65(68(83)92-56-50-44-38-32-26-20-14-8-2-5-11-17-23-29-35-41-47-53-59-95-98(87,88)71(76,77)78)63-66(62-64)69(84)93-57-51-45-39-33-27-21-15-9-3-6-12-18-24-30-36-42-48-54-60-96-99(89,90)72(79,80)81/h61-63H,1-60H2.
What are the key properties of tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate?
tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate has a molecular weight of 1495.94 g/mol, XLogP of 22.82, 69 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 102361363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).