2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene

C59H36F68O2S4 — CID 58027765

About 2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene

2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene (PubChem CID 58027765) has the molecular formula C59H36F68O2S4 and a molecular weight of 2197.07 g/mol. Its IUPAC name is 2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene.

Molecular Properties

• Compound Name: 2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene
• PubChem CID: 58027765
• Molecular Formula: C59H36F68O2S4
• Molecular Weight: 2197.07 g/mol
• Exact Mass: 2196.05
• IUPAC Name: 2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene
• SMILES: Cc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1OCOc1c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C59H36F68O2S4/c1-20-11-22(15-130-7-3-28(60,61)32(68,69)36(76,77)40(84,85)44(92,93)48(100,101)52(108,109)56(116,117)118)13-24(17-132-9-5-30(64,65)34(72,73)38(80,81)42(88,89)46(96,97)50(104,105)54(112,113)58(122,123)124)26(20)128-19-129-27-21(2)12-23(16-131-8-4-29(62,63)33(70,71)37(78,79)41(86,87)45(94,95)49(102,103)53(110,111)57(119,120)121)14-25(27)18-133-10-6-31(66,67)35(74,75)39(82,83)43(90,91)47(98,99)51(106,107)55(114,115)59(125,126)127/h11-14H,3-10,15-19H2,1-2H3
• InChIKey: UBKAZASAOANZBT-UHFFFAOYSA-N
• XLogP: 30.25
• TPSA: 18.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2197.07
LogP ≤ 5	30.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene?

The IUPAC name of 2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene (CID 58027765) is 2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene.

What is the SMILES notation for 2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene?

The canonical SMILES for 2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene is Cc1cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1OCOc1c(C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene?

The InChIKey is UBKAZASAOANZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36F68O2S4/c1-20-11-22(15-130-7-3-28(60,61)32(68,69)36(76,77)40(84,85)44(92,93)48(100,101)52(108,109)56(116,117)118)13-24(17-132-9-5-30(64,65)34(72,73)38(80,81)42(88,89)46(96,97)50(104,105)54(112,113)58(122,123)124)26(20)128-19-129-27-21(2)12-23(16-131-8-4-29(62,63)33(70,71)37(78,79)41(86,87)45(94,95)49(102,103)53(110,111)57(119,120)121)14-25(27)18-133-10-6-31(66,67)35(74,75)39(82,83)43(90,91)47(98,99)51(106,107)55(114,115)59(125,126)127/h11-14H,3-10,15-19H2,1-2H3.

What are the key properties of 2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene?

2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene has a molecular weight of 2197.07 g/mol, XLogP of 30.25, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene is sourced from PubChem (CID 58027765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).