1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene

C53H38F6O8S2 — CID 135215267

IUPAC1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene
SMILESCc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(Oc8cccc(C)c8)cc7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2)c1
InChIInChI=1S/C53H38F6O8S2/c1-35-5-3-7-45(33-35)66-43-21-29-49(30-22-43)68(60,61)47-25-17-41(18-26-47)64-39-13-9-37(10-14-39)51(52(54,55)56,53(57,58)59)38-11-15-40(16-12-38)65-42-19-27-48(28-20-42)69(62,63)50-31-23-44(24-32-50)67-46-8-4-6-36(2)34-46/h3-34H,1-2H3
InChIKeyHFRSIPZMDAGHOS-UHFFFAOYSA-N
MW981.00 g/mol
LogP14.55
Rot. Bonds14

About 1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene

1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene (PubChem CID 135215267) has the molecular formula C53H38F6O8S2 and a molecular weight of 981.00 g/mol. Its IUPAC name is 1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene.

Molecular Properties

Compound Name1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene
PubChem CID135215267
Molecular FormulaC53H38F6O8S2
Molecular Weight981.00 g/mol
Exact Mass980.19
IUPAC Name1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene
SMILESCc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(Oc8cccc(C)c8)cc7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2)c1
InChIInChI=1S/C53H38F6O8S2/c1-35-5-3-7-45(33-35)66-43-21-29-49(30-22-43)68(60,61)47-25-17-41(18-26-47)64-39-13-9-37(10-14-39)51(52(54,55)56,53(57,58)59)38-11-15-40(16-12-38)65-42-19-27-48(28-20-42)69(62,63)50-31-23-44(24-32-50)67-46-8-4-6-36(2)34-46/h3-34H,1-2H3
InChIKeyHFRSIPZMDAGHOS-UHFFFAOYSA-N
XLogP14.55
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.00
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
CID 59008627
1-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 59165224
1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
bis(4-methylphenyl)methanone;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157198968
1,3-diphenoxy-5-phenylbenzene;ethane;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]-4-phenoxybenzene;1-phenoxy-4-(4-phenoxyphenyl)benzene;1-phenoxy-4-(4-phenoxyphenyl)sulfonylbenzene
CID 158505894
[4-[4-[2-[4-[4-[4-[4-[2-[4-[4-(2,5-dimethylbenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(2,5-dimethylphenyl)methanone
CID 118474105
1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene
CID 54209209
5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-2-methoxybenzenesulfonic acid
CID 58214163
1-[4-[4-[2-[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene;ethane;methanesulfonic acid
CID 90830034
1,3-bis(3-methylphenoxy)benzene;1,3-bis(4-methylphenoxy)benzene;9,9-bis(4-methylphenyl)fluorene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1-[1,1,1,3,3,3-hexafluoro-2-[4-(4-methylphenoxy)phenyl]propan-2-yl]-4-(4-methylphenoxy)benzene;1-methyl-3-[4-(4-methylphenoxy)phenoxy]benzene;1-methyl-4-[3-[3-(4-methylphenoxy)phenyl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]phenoxy]benzene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]benzene;1-(4-methylphenoxy)-3-[3-(4-methylphenoxy)phenyl]sulfonylbenzene
CID 159261526
1-[4-[4-[4-[4-[4-[4-(3,5-dimethylphenoxy)phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]-3,5-dimethylbenzene
CID 118474119
(4-chlorophenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone;(4-chlorophenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]methanone
CID 91292573

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene?
The IUPAC name of 1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene (CID 135215267) is 1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene.
What is the SMILES notation for 1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene?
The canonical SMILES for 1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene is Cc1cccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C(c5ccc(Oc6ccc(S(=O)(=O)c7ccc(Oc8cccc(C)c8)cc7)cc6)cc5)(C(F)(F)F)C(F)(F)F)cc4)cc3)cc2)c1.
What is the InChIKey of 1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene?
The InChIKey is HFRSIPZMDAGHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38F6O8S2/c1-35-5-3-7-45(33-35)66-43-21-29-49(30-22-43)68(60,61)47-25-17-41(18-26-47)64-39-13-9-37(10-14-39)51(52(54,55)56,53(57,58)59)38-11-15-40(16-12-38)65-42-19-27-48(28-20-42)69(62,63)50-31-23-44(24-32-50)67-46-8-4-6-36(2)34-46/h3-34H,1-2H3.
What are the key properties of 1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene?
1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene has a molecular weight of 981.00 g/mol, XLogP of 14.55, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene is sourced from PubChem (CID 135215267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).