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

C58H38F52O4S4 — CID 89024589

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

bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate (PubChem CID 89024589) has the molecular formula C58H38F52O4S4 and a molecular weight of 1915.10 g/mol. Its IUPAC name is bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate
• PubChem CID: 89024589
• Molecular Formula: C58H38F52O4S4
• Molecular Weight: 1915.10 g/mol
• Exact Mass: 1914.08
• IUPAC Name: bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate
• SMILES: Cc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OC(=O)c2ccc(C(=O)Oc3c(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)cc3CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
• InChI: InChI=1S/C58H38F52O4S4/c1-23-15-27(19-115-11-7-35(59,60)39(67,68)43(75,76)47(83,84)51(91,92)55(99,100)101)31(28(16-23)20-116-12-8-36(61,62)40(69,70)44(77,78)48(85,86)52(93,94)56(102,103)104)113-33(111)25-3-5-26(6-4-25)34(112)114-32-29(21-117-13-9-37(63,64)41(71,72)45(79,80)49(87,88)53(95,96)57(105,106)107)17-24(2)18-30(32)22-118-14-10-38(65,66)42(73,74)46(81,82)50(89,90)54(97,98)58(108,109)110/h3-6,15-18H,7-14,19-22H2,1-2H3
• InChIKey: ONIPCEBNUAUGJC-UHFFFAOYSA-N
• XLogP: 26.19
• TPSA: 52.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1915.10
LogP ≤ 5	26.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate?

The IUPAC name of bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate (CID 89024589) is bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate.

What is the SMILES notation for bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate?

The canonical SMILES for bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate is Cc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OC(=O)c2ccc(C(=O)Oc3c(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C)cc3CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)c(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.

What is the InChIKey of bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate?

The InChIKey is ONIPCEBNUAUGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38F52O4S4/c1-23-15-27(19-115-11-7-35(59,60)39(67,68)43(75,76)47(83,84)51(91,92)55(99,100)101)31(28(16-23)20-116-12-8-36(61,62)40(69,70)44(77,78)48(85,86)52(93,94)56(102,103)104)113-33(111)25-3-5-26(6-4-25)34(112)114-32-29(21-117-13-9-37(63,64)41(71,72)45(79,80)49(87,88)53(95,96)57(105,106)107)17-24(2)18-30(32)22-118-14-10-38(65,66)42(73,74)46(81,82)50(89,90)54(97,98)58(108,109)110/h3-6,15-18H,7-14,19-22H2,1-2H3.

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

bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate has a molecular weight of 1915.10 g/mol, XLogP of 26.19, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-methyl-2,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 89024589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).