bis[2,4-dimethyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate

C54H40F26O4S2 — CID 90981258

About bis[2,4-dimethyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate

bis[2,4-dimethyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate (PubChem CID 90981258) has the molecular formula C54H40F26O4S2 and a molecular weight of 1310.99 g/mol. Its IUPAC name is bis[2,4-dimethyl-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 Name: bis[2,4-dimethyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate
• PubChem CID: 90981258
• Molecular Formula: C54H40F26O4S2
• Molecular Weight: 1310.99 g/mol
• Exact Mass: 1310.20
• IUPAC Name: bis[2,4-dimethyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate
• SMILES: Cc1cc(C)c(OC(=O)c2ccc(C(=O)Oc3c(C)cc(C)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
• InChI: InChI=1S/C54H40F26O4S2/c1-27-23-29(3)37(35(25-27)39(31-11-7-5-8-12-31)85-21-19-43(55,56)45(59,60)47(63,64)49(67,68)51(71,72)53(75,76)77)83-41(81)33-15-17-34(18-16-33)42(82)84-38-30(4)24-28(2)26-36(38)40(32-13-9-6-10-14-32)86-22-20-44(57,58)46(61,62)48(65,66)50(69,70)52(73,74)54(78,79)80/h5-18,23-26,39-40H,19-22H2,1-4H3
• InChIKey: JNRQYUALAAUZOH-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 52.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1310.99
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[2,4-dimethyl-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 bis[2,4-dimethyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate (CID 90981258) is bis[2,4-dimethyl-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 bis[2,4-dimethyl-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 bis[2,4-dimethyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate is Cc1cc(C)c(OC(=O)c2ccc(C(=O)Oc3c(C)cc(C)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 bis[2,4-dimethyl-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 JNRQYUALAAUZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40F26O4S2/c1-27-23-29(3)37(35(25-27)39(31-11-7-5-8-12-31)85-21-19-43(55,56)45(59,60)47(63,64)49(67,68)51(71,72)53(75,76)77)83-41(81)33-15-17-34(18-16-33)42(82)84-38-30(4)24-28(2)26-36(38)40(32-13-9-6-10-14-32)86-22-20-44(57,58)46(61,62)48(65,66)50(69,70)52(73,74)54(78,79)80/h5-18,23-26,39-40H,19-22H2,1-4H3.

What are the key properties of bis[2,4-dimethyl-6-[phenyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)methyl]phenyl] benzene-1,4-dicarboxylate?

bis[2,4-dimethyl-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 1310.99 g/mol, XLogP of 19.26, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2,4-dimethyl-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 90981258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).