1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene

C34H30F8O4S — CID 88968679

IUPAC1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene
SMILESCCC(C)(C)Oc1ccc(S(=O)(=O)c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(C(C)(C)CC)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C34H30F8O4S/c1-7-33(3,4)23-28(39)24(35)21(25(36)29(23)40)22-26(37)30(41)32(31(42)27(22)38)45-17-9-13-19(14-10-17)47(43,44)20-15-11-18(12-16-20)46-34(5,6)8-2/h9-16H,7-8H2,1-6H3
InChIKeyYEWMVKYBJLCZFG-UHFFFAOYSA-N
MW686.66 g/mol
LogP10.35
Rot. Bonds10

About 1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene

1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene (PubChem CID 88968679) has the molecular formula C34H30F8O4S and a molecular weight of 686.66 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene
PubChem CID88968679
Molecular FormulaC34H30F8O4S
Molecular Weight686.66 g/mol
Exact Mass686.17
IUPAC Name1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene
SMILESCCC(C)(C)Oc1ccc(S(=O)(=O)c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(C(C)(C)CC)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C34H30F8O4S/c1-7-33(3,4)23-28(39)24(35)21(25(36)29(23)40)22-26(37)30(41)32(31(42)27(22)38)45-17-9-13-19(14-10-17)47(43,44)20-15-11-18(12-16-20)46-34(5,6)8-2/h9-16H,7-8H2,1-6H3
InChIKeyYEWMVKYBJLCZFG-UHFFFAOYSA-N
XLogP10.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.66
LogP ≤ 510.35
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-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene (CID 88968679) is 1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene is CCC(C)(C)Oc1ccc(S(=O)(=O)c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(C(C)(C)CC)c(F)c4F)c(F)c3F)cc2)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene?
The InChIKey is YEWMVKYBJLCZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F8O4S/c1-7-33(3,4)23-28(39)24(35)21(25(36)29(23)40)22-26(37)30(41)32(31(42)27(22)38)45-17-9-13-19(14-10-17)47(43,44)20-15-11-18(12-16-20)46-34(5,6)8-2/h9-16H,7-8H2,1-6H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene?
1,2,4,5-tetrafluoro-3-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene has a molecular weight of 686.66 g/mol, XLogP of 10.35, 10 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-(2-methylbutan-2-yl)-6-[2,3,5,6-tetrafluoro-4-[4-[4-(2-methylbutan-2-yloxy)phenyl]sulfonylphenoxy]phenyl]benzene is sourced from PubChem (CID 88968679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).