1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene

C68H68F6O8S2 — CID 89201554

IUPAC1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene
SMILESCCC(C)Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(CC)(CC)C(CC)Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C(C)(C)CC)cc8)cc7)cc6)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C68H68F6O8S2/c1-9-46(6)79-53-30-18-51(19-31-53)66(67(69,70)71,68(72,73)74)52-20-32-55(33-21-52)81-57-36-44-62(45-37-57)84(77,78)60-40-24-50(25-41-60)65(12-4,13-5)63(10-2)82-58-28-16-48(17-29-58)47-14-26-54(27-15-47)80-56-34-42-61(43-35-56)83(75,76)59-38-22-49(23-39-59)64(7,8)11-3/h14-46,63H,9-13H2,1-8H3
InChIKeyOGNNVNUHTGGKCG-UHFFFAOYSA-N
MW1191.41 g/mol
LogP18.79
Rot. Bonds23

About 1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene

1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene (PubChem CID 89201554) has the molecular formula C68H68F6O8S2 and a molecular weight of 1191.41 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene.

Molecular Properties

Compound Name1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene
PubChem CID89201554
Molecular FormulaC68H68F6O8S2
Molecular Weight1191.41 g/mol
Exact Mass1190.43
IUPAC Name1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene
SMILESCCC(C)Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(CC)(CC)C(CC)Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C(C)(C)CC)cc8)cc7)cc6)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C68H68F6O8S2/c1-9-46(6)79-53-30-18-51(19-31-53)66(67(69,70)71,68(72,73)74)52-20-32-55(33-21-52)81-57-36-44-62(45-37-57)84(77,78)60-40-24-50(25-41-60)65(12-4,13-5)63(10-2)82-58-28-16-48(17-29-58)47-14-26-54(27-15-47)80-56-34-42-61(43-35-56)83(75,76)59-38-22-49(23-39-59)64(7,8)11-3/h14-46,63H,9-13H2,1-8H3
InChIKeyOGNNVNUHTGGKCG-UHFFFAOYSA-N
XLogP18.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.41
LogP ≤ 518.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene?
The IUPAC name of 1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene (CID 89201554) is 1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene.
What is the SMILES notation for 1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene?
The canonical SMILES for 1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene is CCC(C)Oc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C(CC)(CC)C(CC)Oc5ccc(-c6ccc(Oc7ccc(S(=O)(=O)c8ccc(C(C)(C)CC)cc8)cc7)cc6)cc5)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene?
The InChIKey is OGNNVNUHTGGKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68F6O8S2/c1-9-46(6)79-53-30-18-51(19-31-53)66(67(69,70)71,68(72,73)74)52-20-32-55(33-21-52)81-57-36-44-62(45-37-57)84(77,78)60-40-24-50(25-41-60)65(12-4,13-5)63(10-2)82-58-28-16-48(17-29-58)47-14-26-54(27-15-47)80-56-34-42-61(43-35-56)83(75,76)59-38-22-49(23-39-59)64(7,8)11-3/h14-46,63H,9-13H2,1-8H3.
What are the key properties of 1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene?
1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene has a molecular weight of 1191.41 g/mol, XLogP of 18.79, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[4-[4-[2-(4-butan-2-yloxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenyl]-4-ethylhexan-3-yl]oxyphenyl]-4-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]benzene is sourced from PubChem (CID 89201554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).