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

C29H22F6O3S — CID 59008627

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
SMILESCc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H22F6O3S/c1-19-3-7-21(8-4-19)27(28(30,31)32,29(33,34)35)22-9-11-23(12-10-22)38-24-13-17-26(18-14-24)39(36,37)25-15-5-20(2)6-16-25/h3-18H,1-2H3
InChIKeyNYMGXTGVGDLHKR-UHFFFAOYSA-N
MW564.55 g/mol
LogP8.34
Rot. Bonds6

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

1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene (PubChem CID 59008627) has the molecular formula C29H22F6O3S and a molecular weight of 564.55 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
PubChem CID59008627
Molecular FormulaC29H22F6O3S
Molecular Weight564.55 g/mol
Exact Mass564.12
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
SMILESCc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C29H22F6O3S/c1-19-3-7-21(8-4-19)27(28(30,31)32,29(33,34)35)22-9-11-23(12-10-22)38-24-13-17-26(18-14-24)39(36,37)25-15-5-20(2)6-16-25/h3-18H,1-2H3
InChIKeyNYMGXTGVGDLHKR-UHFFFAOYSA-N
XLogP8.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene (CID 59008627) is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene is Cc1ccc(C(c2ccc(Oc3ccc(S(=O)(=O)c4ccc(C)cc4)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene?
The InChIKey is NYMGXTGVGDLHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O3S/c1-19-3-7-21(8-4-19)27(28(30,31)32,29(33,34)35)22-9-11-23(12-10-22)38-24-13-17-26(18-14-24)39(36,37)25-15-5-20(2)6-16-25/h3-18H,1-2H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene?
1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene has a molecular weight of 564.55 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene is sourced from PubChem (CID 59008627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).