4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate

C66H64F26O4S2 — CID 89024586

IUPAC4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate
SMILESCCCCc1cc(CCCC)c(OC(=O)c2ccc(C(=O)Oc3c(C(C)CC)cc(C(C)CC)cc3C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3ccccc3)cc2)c(C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C66H64F26O4S2/c1-7-11-19-39-33-44(20-12-8-2)49(47(34-39)51(40-21-15-13-16-22-40)97-31-29-55(67,68)57(71,72)59(75,76)61(79,80)63(83,84)65(87,88)89)95-53(93)42-25-27-43(28-26-42)54(94)96-50-46(38(6)10-4)35-45(37(5)9-3)36-48(50)52(41-23-17-14-18-24-41)98-32-30-56(69,70)58(73,74)60(77,78)62(81,82)64(85,86)66(90,91)92/h13-18,21-28,33-38,51-52H,7-12,19-20,29-32H2,1-6H3
InChIKeyKYNSFLFOESHDOI-UHFFFAOYSA-N
MW1479.32 g/mol
LogP23.74
Rot. Bonds34

About 4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate

4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate (PubChem CID 89024586) has the molecular formula C66H64F26O4S2 and a molecular weight of 1479.32 g/mol. Its IUPAC name is 4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate
PubChem CID89024586
Molecular FormulaC66H64F26O4S2
Molecular Weight1479.32 g/mol
Exact Mass1478.38
IUPAC Name4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate
SMILESCCCCc1cc(CCCC)c(OC(=O)c2ccc(C(=O)Oc3c(C(C)CC)cc(C(C)CC)cc3C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3ccccc3)cc2)c(C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)c1
InChIInChI=1S/C66H64F26O4S2/c1-7-11-19-39-33-44(20-12-8-2)49(47(34-39)51(40-21-15-13-16-22-40)97-31-29-55(67,68)57(71,72)59(75,76)61(79,80)63(83,84)65(87,88)89)95-53(93)42-25-27-43(28-26-42)54(94)96-50-46(38(6)10-4)35-45(37(5)9-3)36-48(50)52(41-23-17-14-18-24-41)98-32-30-56(69,70)58(73,74)60(77,78)62(81,82)64(85,86)66(90,91)92/h13-18,21-28,33-38,51-52H,7-12,19-20,29-32H2,1-6H3
InChIKeyKYNSFLFOESHDOI-UHFFFAOYSA-N
XLogP23.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001479.32
LogP ≤ 523.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate (CID 89024586) is 4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate is CCCCc1cc(CCCC)c(OC(=O)c2ccc(C(=O)Oc3c(C(C)CC)cc(C(C)CC)cc3C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c3ccccc3)cc2)c(C(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2ccccc2)c1.
What is the InChIKey of 4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate?
The InChIKey is KYNSFLFOESHDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64F26O4S2/c1-7-11-19-39-33-44(20-12-8-2)49(47(34-39)51(40-21-15-13-16-22-40)97-31-29-55(67,68)57(71,72)59(75,76)61(79,80)63(83,84)65(87,88)89)95-53(93)42-25-27-43(28-26-42)54(94)96-50-46(38(6)10-4)35-45(37(5)9-3)36-48(50)52(41-23-17-14-18-24-41)98-32-30-56(69,70)58(73,74)60(77,78)62(81,82)64(85,86)66(90,91)92/h13-18,21-28,33-38,51-52H,7-12,19-20,29-32H2,1-6H3.
What are the key properties of 4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate?
4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate has a molecular weight of 1479.32 g/mol, XLogP of 23.74, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2,4-di(butan-2-yl)-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] 1-O-[2,4-dibutyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 89024586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).