5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene

C33H30F6O4S — CID 58298755

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(C(c4cc(C)c(C)c(C)c4)(C(F)(F)F)C(F)(F)F)cc3C)cc2)cc1
InChIInChI=1S/C33H30F6O4S/c1-19-15-24(16-20(2)23(19)5)31(32(34,35)36,33(37,38)39)25-17-21(3)30(22(4)18-25)43-27-9-13-29(14-10-27)44(40,41)28-11-7-26(42-6)8-12-28/h7-18H,1-6H3
InChIKeyBACAXFYAVRDWAB-UHFFFAOYSA-N
MW636.65 g/mol
LogP9.27
Rot. Bonds7

About 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene

5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene (PubChem CID 58298755) has the molecular formula C33H30F6O4S and a molecular weight of 636.65 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene
PubChem CID58298755
Molecular FormulaC33H30F6O4S
Molecular Weight636.65 g/mol
Exact Mass636.18
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene
SMILESCOc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(C(c4cc(C)c(C)c(C)c4)(C(F)(F)F)C(F)(F)F)cc3C)cc2)cc1
InChIInChI=1S/C33H30F6O4S/c1-19-15-24(16-20(2)23(19)5)31(32(34,35)36,33(37,38)39)25-17-21(3)30(22(4)18-25)43-27-9-13-29(14-10-27)44(40,41)28-11-7-26(42-6)8-12-28/h7-18H,1-6H3
InChIKeyBACAXFYAVRDWAB-UHFFFAOYSA-N
XLogP9.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene (CID 58298755) is 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene is COc1ccc(S(=O)(=O)c2ccc(Oc3c(C)cc(C(c4cc(C)c(C)c(C)c4)(C(F)(F)F)C(F)(F)F)cc3C)cc2)cc1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene?
The InChIKey is BACAXFYAVRDWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6O4S/c1-19-15-24(16-20(2)23(19)5)31(32(34,35)36,33(37,38)39)25-17-21(3)30(22(4)18-25)43-27-9-13-29(14-10-27)44(40,41)28-11-7-26(42-6)8-12-28/h7-18H,1-6H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene?
5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene has a molecular weight of 636.65 g/mol, XLogP of 9.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]-3,5-dimethylphenyl]propan-2-yl]-1,2,3-trimethylbenzene is sourced from PubChem (CID 58298755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).