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

C51H36F52O2S4 — CID 89024571

IUPAC1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene
SMILESCc1cc(CSCCC(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)F)c1OCOc1c(C)cc(CSCCC(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)F
InChIInChI=1S/C51H36F52O2S4/c1-20-11-22(15-106-7-3-28(52,53)32(60,61)36(68,69)40(76,77)44(84,85)48(92,93)94)13-24(17-108-9-5-30(56,57)34(64,65)38(72,73)42(80,81)46(88,89)50(98,99)100)26(20)104-19-105-27-21(2)12-23(16-107-8-4-29(54,55)33(62,63)37(70,71)41(78,79)45(86,87)49(95,96)97)14-25(27)18-109-10-6-31(58,59)35(66,67)39(74,75)43(82,83)47(90,91)51(101,102)103/h11-14H,3-10,15-19H2,1-2H3
InChIKeyAIMZOWMVTRUSJF-UHFFFAOYSA-N
MW1797.01 g/mol
LogP25.17
Rot. Bonds40

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

1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene (PubChem CID 89024571) has the molecular formula C51H36F52O2S4 and a molecular weight of 1797.01 g/mol. Its IUPAC name is 1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene
PubChem CID89024571
Molecular FormulaC51H36F52O2S4
Molecular Weight1797.01 g/mol
Exact Mass1796.08
IUPAC Name1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene
SMILESCc1cc(CSCCC(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)F)c1OCOc1c(C)cc(CSCCC(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)F
InChIInChI=1S/C51H36F52O2S4/c1-20-11-22(15-106-7-3-28(52,53)32(60,61)36(68,69)40(76,77)44(84,85)48(92,93)94)13-24(17-108-9-5-30(56,57)34(64,65)38(72,73)42(80,81)46(88,89)50(98,99)100)26(20)104-19-105-27-21(2)12-23(16-107-8-4-29(54,55)33(62,63)37(70,71)41(78,79)45(86,87)49(95,96)97)14-25(27)18-109-10-6-31(58,59)35(66,67)39(74,75)43(82,83)47(90,91)51(101,102)103/h11-14H,3-10,15-19H2,1-2H3
InChIKeyAIMZOWMVTRUSJF-UHFFFAOYSA-N
XLogP25.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001797.01
LogP ≤ 525.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene?
The IUPAC name of 1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene (CID 89024571) is 1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene.
What is the SMILES notation for 1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene?
The canonical SMILES for 1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene is Cc1cc(CSCCC(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)F)c1OCOc1c(C)cc(CSCCC(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)F.
What is the InChIKey of 1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene?
The InChIKey is AIMZOWMVTRUSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36F52O2S4/c1-20-11-22(15-106-7-3-28(52,53)32(60,61)36(68,69)40(76,77)44(84,85)48(92,93)94)13-24(17-108-9-5-30(56,57)34(64,65)38(72,73)42(80,81)46(88,89)50(98,99)100)26(20)104-19-105-27-21(2)12-23(16-107-8-4-29(54,55)33(62,63)37(70,71)41(78,79)45(86,87)49(95,96)97)14-25(27)18-109-10-6-31(58,59)35(66,67)39(74,75)43(82,83)47(90,91)51(101,102)103/h11-14H,3-10,15-19H2,1-2H3.
What are the key properties of 1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene?
1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene has a molecular weight of 1797.01 g/mol, XLogP of 25.17, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[2-methyl-4,6-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)phenoxy]methoxy]-3,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)benzene is sourced from PubChem (CID 89024571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).