1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene

C38H14F16O4S — CID 58854794

IUPAC1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene
SMILESCc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(S(=O)(=O)c4ccc(Oc5c(F)c(F)c(-c6c(F)c(F)c(C)c(F)c6F)c(F)c5F)cc4)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C38H14F16O4S/c1-11-21(39)25(43)17(26(44)22(11)40)19-29(47)33(51)37(34(52)30(19)48)57-13-3-7-15(8-4-13)59(55,56)16-9-5-14(6-10-16)58-38-35(53)31(49)20(32(50)36(38)54)18-27(45)23(41)12(2)24(42)28(18)46/h3-10H,1-2H3
InChIKeyUJGAAQSOKSMFTM-UHFFFAOYSA-N
MW870.56 g/mol
LogP12.28
Rot. Bonds8

About 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene

1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene (PubChem CID 58854794) has the molecular formula C38H14F16O4S and a molecular weight of 870.56 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene
PubChem CID58854794
Molecular FormulaC38H14F16O4S
Molecular Weight870.56 g/mol
Exact Mass870.04
IUPAC Name1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene
SMILESCc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(S(=O)(=O)c4ccc(Oc5c(F)c(F)c(-c6c(F)c(F)c(C)c(F)c6F)c(F)c5F)cc4)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C38H14F16O4S/c1-11-21(39)25(43)17(26(44)22(11)40)19-29(47)33(51)37(34(52)30(19)48)57-13-3-7-15(8-4-13)59(55,56)16-9-5-14(6-10-16)58-38-35(53)31(49)20(32(50)36(38)54)18-27(45)23(41)12(2)24(42)28(18)46/h3-10H,1-2H3
InChIKeyUJGAAQSOKSMFTM-UHFFFAOYSA-N
XLogP12.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.56
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene (CID 58854794) is 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene is Cc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(S(=O)(=O)c4ccc(Oc5c(F)c(F)c(-c6c(F)c(F)c(C)c(F)c6F)c(F)c5F)cc4)cc3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene?
The InChIKey is UJGAAQSOKSMFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H14F16O4S/c1-11-21(39)25(43)17(26(44)22(11)40)19-29(47)33(51)37(34(52)30(19)48)57-13-3-7-15(8-4-13)59(55,56)16-9-5-14(6-10-16)58-38-35(53)31(49)20(32(50)36(38)54)18-27(45)23(41)12(2)24(42)28(18)46/h3-10H,1-2H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene?
1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene has a molecular weight of 870.56 g/mol, XLogP of 12.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-methyl-6-[2,3,5,6-tetrafluoro-4-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-methylphenyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]benzene is sourced from PubChem (CID 58854794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).