[4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate

C64H45F3O9S2 — CID 57003391

IUPAC[4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate
SMILESO=C(Cc1cccc2c1Cc1ccccc1-2)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)cc1
InChIInChI=1S/C64H45F3O9S2/c65-64(66,67)78(71,72)76-77(49-28-22-46(23-29-49)73-61(68)37-43-13-7-19-55-52-16-4-1-10-40(52)34-58(43)55,50-30-24-47(25-31-50)74-62(69)38-44-14-8-20-56-53-17-5-2-11-41(53)35-59(44)56)51-32-26-48(27-33-51)75-63(70)39-45-15-9-21-57-54-18-6-3-12-42(54)36-60(45)57/h1-33H,34-39H2
InChIKeyNWPYWHXWKPQPBG-UHFFFAOYSA-N
MW1079.18 g/mol
LogP13.91
Rot. Bonds14

About [4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate

[4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate (PubChem CID 57003391) has the molecular formula C64H45F3O9S2 and a molecular weight of 1079.18 g/mol. Its IUPAC name is [4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate.

Molecular Properties

Compound Name[4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate
PubChem CID57003391
Molecular FormulaC64H45F3O9S2
Molecular Weight1079.18 g/mol
Exact Mass1078.25
IUPAC Name[4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate
SMILESO=C(Cc1cccc2c1Cc1ccccc1-2)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)cc1
InChIInChI=1S/C64H45F3O9S2/c65-64(66,67)78(71,72)76-77(49-28-22-46(23-29-49)73-61(68)37-43-13-7-19-55-52-16-4-1-10-40(52)34-58(43)55,50-30-24-47(25-31-50)74-62(69)38-44-14-8-20-56-53-17-5-2-11-41(53)35-59(44)56)51-32-26-48(27-33-51)75-63(70)39-45-15-9-21-57-54-18-6-3-12-42(54)36-60(45)57/h1-33H,34-39H2
InChIKeyNWPYWHXWKPQPBG-UHFFFAOYSA-N
XLogP13.91
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.18
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate?
The IUPAC name of [4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate (CID 57003391) is [4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate.
What is the SMILES notation for [4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate?
The canonical SMILES for [4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate is O=C(Cc1cccc2c1Cc1ccccc1-2)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)c2ccc(OC(=O)Cc3cccc4c3Cc3ccccc3-4)cc2)cc1.
What is the InChIKey of [4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate?
The InChIKey is NWPYWHXWKPQPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45F3O9S2/c65-64(66,67)78(71,72)76-77(49-28-22-46(23-29-49)73-61(68)37-43-13-7-19-55-52-16-4-1-10-40(52)34-58(43)55,50-30-24-47(25-31-50)74-62(69)38-44-14-8-20-56-53-17-5-2-11-41(53)35-59(44)56)51-32-26-48(27-33-51)75-63(70)39-45-15-9-21-57-54-18-6-3-12-42(54)36-60(45)57/h1-33H,34-39H2.
What are the key properties of [4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate?
[4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate has a molecular weight of 1079.18 g/mol, XLogP of 13.91, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-[2-(9H-fluoren-1-yl)acetyl]oxyphenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 2-(9H-fluoren-1-yl)acetate is sourced from PubChem (CID 57003391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).