4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol

C33H30F6O4S — CID 89053071

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc(C(C)(C)Oc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H30F6O4S/c1-21(2)22-5-17-28(18-6-22)44(41,42)29-19-11-23(12-20-29)30(3,4)43-27-15-9-25(10-16-27)31(32(34,35)36,33(37,38)39)24-7-13-26(40)14-8-24/h5-21,40H,1-4H3
InChIKeyVXIABDSIYKDLKA-UHFFFAOYSA-N
MW636.65 g/mol
LogP9.07
Rot. Bonds8

About 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol

4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol (PubChem CID 89053071) has the molecular formula C33H30F6O4S and a molecular weight of 636.65 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol
PubChem CID89053071
Molecular FormulaC33H30F6O4S
Molecular Weight636.65 g/mol
Exact Mass636.18
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc(C(C)(C)Oc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C33H30F6O4S/c1-21(2)22-5-17-28(18-6-22)44(41,42)29-19-11-23(12-20-29)30(3,4)43-27-15-9-25(10-16-27)31(32(34,35)36,33(37,38)39)24-7-13-26(40)14-8-24/h5-21,40H,1-4H3
InChIKeyVXIABDSIYKDLKA-UHFFFAOYSA-N
XLogP9.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol (CID 89053071) is 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol is CC(C)c1ccc(S(=O)(=O)c2ccc(C(C)(C)Oc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol?
The InChIKey is VXIABDSIYKDLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6O4S/c1-21(2)22-5-17-28(18-6-22)44(41,42)29-19-11-23(12-20-29)30(3,4)43-27-15-9-25(10-16-27)31(32(34,35)36,33(37,38)39)24-7-13-26(40)14-8-24/h5-21,40H,1-4H3.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol?
4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol has a molecular weight of 636.65 g/mol, XLogP of 9.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-(4-propan-2-ylphenyl)sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 89053071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).