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

C45H32F4O6S — CID 58185845

IUPAC1,2,4,5-tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)cc4)cc3C)cc2)cc1
InChIInChI=1S/C45H32F4O6S/c1-27-26-39(24-25-40(27)54-36-16-8-31(9-17-36)29-4-12-33(52-3)13-5-29)56(50,51)38-22-20-35(21-23-38)53-34-14-6-30(7-15-34)32-10-18-37(19-11-32)55-45-43(48)41(46)28(2)42(47)44(45)49/h4-26H,1-3H3
InChIKeyGJJDQGOGITYWHG-UHFFFAOYSA-N
MW776.80 g/mol
LogP12.41
Rot. Bonds11

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

1,2,4,5-tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene (PubChem CID 58185845) has the molecular formula C45H32F4O6S and a molecular weight of 776.80 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene
PubChem CID58185845
Molecular FormulaC45H32F4O6S
Molecular Weight776.80 g/mol
Exact Mass776.19
IUPAC Name1,2,4,5-tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene
SMILESCOc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)cc4)cc3C)cc2)cc1
InChIInChI=1S/C45H32F4O6S/c1-27-26-39(24-25-40(27)54-36-16-8-31(9-17-36)29-4-12-33(52-3)13-5-29)56(50,51)38-22-20-35(21-23-38)53-34-14-6-30(7-15-34)32-10-18-37(19-11-32)55-45-43(48)41(46)28(2)42(47)44(45)49/h4-26H,1-3H3
InChIKeyGJJDQGOGITYWHG-UHFFFAOYSA-N
XLogP12.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.80
LogP ≤ 512.41
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-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene (CID 58185845) is 1,2,4,5-tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene is COc1ccc(-c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)cc4)cc3C)cc2)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene?
The InChIKey is GJJDQGOGITYWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32F4O6S/c1-27-26-39(24-25-40(27)54-36-16-8-31(9-17-36)29-4-12-33(52-3)13-5-29)56(50,51)38-22-20-35(21-23-38)53-34-14-6-30(7-15-34)32-10-18-37(19-11-32)55-45-43(48)41(46)28(2)42(47)44(45)49/h4-26H,1-3H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene?
1,2,4,5-tetrafluoro-3-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene has a molecular weight of 776.80 g/mol, XLogP of 12.41, 11 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-[4-[4-[4-[4-[4-(4-methoxyphenyl)phenoxy]-3-methylphenyl]sulfonylphenoxy]phenyl]phenoxy]-6-methylbenzene is sourced from PubChem (CID 58185845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).