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

C38H22F8O6S2 — CID 89207382

IUPAC1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene
SMILESCOc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C38H22F8O6S2/c1-19-3-11-23(12-4-19)53(47,48)24-13-5-20(6-14-24)21-7-15-25(16-8-21)54(49,50)26-17-9-22(10-18-26)52-38-35(45)31(41)28(32(42)36(38)46)27-29(39)33(43)37(51-2)34(44)30(27)40/h3-18H,1-2H3
InChIKeyRTSAQVRCDKBOEO-UHFFFAOYSA-N
MW790.71 g/mol
LogP9.91
Rot. Bonds9

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

1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene (PubChem CID 89207382) has the molecular formula C38H22F8O6S2 and a molecular weight of 790.71 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene
PubChem CID89207382
Molecular FormulaC38H22F8O6S2
Molecular Weight790.71 g/mol
Exact Mass790.07
IUPAC Name1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene
SMILESCOc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)cc3)c(F)c2F)c(F)c1F
InChIInChI=1S/C38H22F8O6S2/c1-19-3-11-23(12-4-19)53(47,48)24-13-5-20(6-14-24)21-7-15-25(16-8-21)54(49,50)26-17-9-22(10-18-26)52-38-35(45)31(41)28(32(42)36(38)46)27-29(39)33(43)37(51-2)34(44)30(27)40/h3-18H,1-2H3
InChIKeyRTSAQVRCDKBOEO-UHFFFAOYSA-N
XLogP9.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.71
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene (CID 89207382) is 1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene is COc1c(F)c(F)c(-c2c(F)c(F)c(Oc3ccc(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)cc4)cc3)c(F)c2F)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene?
The InChIKey is RTSAQVRCDKBOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22F8O6S2/c1-19-3-11-23(12-4-19)53(47,48)24-13-5-20(6-14-24)21-7-15-25(16-8-21)54(49,50)26-17-9-22(10-18-26)52-38-35(45)31(41)28(32(42)36(38)46)27-29(39)33(43)37(51-2)34(44)30(27)40/h3-18H,1-2H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene?
1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene has a molecular weight of 790.71 g/mol, XLogP of 9.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-methoxy-6-[2,3,5,6-tetrafluoro-4-[4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]sulfonylphenoxy]phenyl]benzene is sourced from PubChem (CID 89207382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).