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

C29H22F6O4S — CID 58750606

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H22F6O4S/c1-19-3-5-20(6-4-19)27(28(30,31)32,29(33,34)35)21-7-9-23(10-8-21)39-24-13-17-26(18-14-24)40(36,37)25-15-11-22(38-2)12-16-25/h3-18H,1-2H3
InChIKeyQWZUYNOUMSNJDS-UHFFFAOYSA-N
MW580.55 g/mol
LogP8.04
Rot. Bonds7

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

1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene (PubChem CID 58750606) has the molecular formula C29H22F6O4S and a molecular weight of 580.55 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
PubChem CID58750606
Molecular FormulaC29H22F6O4S
Molecular Weight580.55 g/mol
Exact Mass580.11
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C29H22F6O4S/c1-19-3-5-20(6-4-19)27(28(30,31)32,29(33,34)35)21-7-9-23(10-8-21)39-24-13-17-26(18-14-24)40(36,37)25-15-11-22(38-2)12-16-25/h3-18H,1-2H3
InChIKeyQWZUYNOUMSNJDS-UHFFFAOYSA-N
XLogP8.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.55
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene (CID 58750606) is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)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-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene is COc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(C)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene?
The InChIKey is QWZUYNOUMSNJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O4S/c1-19-3-5-20(6-4-19)27(28(30,31)32,29(33,34)35)21-7-9-23(10-8-21)39-24-13-17-26(18-14-24)40(36,37)25-15-11-22(38-2)12-16-25/h3-18H,1-2H3.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene?
1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene has a molecular weight of 580.55 g/mol, XLogP of 8.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]-4-methylbenzene is sourced from PubChem (CID 58750606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).