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

C35H34F6O4S — CID 89053069

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol
SMILESCCC(C)(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/C35H34F6O4S/c1-6-31(2,3)23-11-19-29(20-12-23)46(43,44)30-21-13-24(14-22-30)32(4,5)45-28-17-9-26(10-18-28)33(34(36,37)38,35(39,40)41)25-7-15-27(42)16-8-25/h7-22,42H,6H2,1-5H3
InChIKeyZVRZXETXZKUCOU-UHFFFAOYSA-N
MW664.71 g/mol
LogP9.64
Rot. Bonds9

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

4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol (PubChem CID 89053069) has the molecular formula C35H34F6O4S and a molecular weight of 664.71 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[4-(2-methylbutan-2-yl)phenyl]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-(2-methylbutan-2-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol
PubChem CID89053069
Molecular FormulaC35H34F6O4S
Molecular Weight664.71 g/mol
Exact Mass664.21
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol
SMILESCCC(C)(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/C35H34F6O4S/c1-6-31(2,3)23-11-19-29(20-12-23)46(43,44)30-21-13-24(14-22-30)32(4,5)45-28-17-9-26(10-18-28)33(34(36,37)38,35(39,40)41)25-7-15-27(42)16-8-25/h7-22,42H,6H2,1-5H3
InChIKeyZVRZXETXZKUCOU-UHFFFAOYSA-N
XLogP9.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol with MolForge

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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-(2-methylbutan-2-yl)phenyl]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-(2-methylbutan-2-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol (CID 89053069) is 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[4-(2-methylbutan-2-yl)phenyl]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-(2-methylbutan-2-yl)phenyl]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-(2-methylbutan-2-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol is CCC(C)(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-(2-methylbutan-2-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol?
The InChIKey is ZVRZXETXZKUCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6O4S/c1-6-31(2,3)23-11-19-29(20-12-23)46(43,44)30-21-13-24(14-22-30)32(4,5)45-28-17-9-26(10-18-28)33(34(36,37)38,35(39,40)41)25-7-15-27(42)16-8-25/h7-22,42H,6H2,1-5H3.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol?
4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol has a molecular weight of 664.71 g/mol, XLogP of 9.64, 9 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-(2-methylbutan-2-yl)phenyl]sulfonylphenyl]propan-2-yloxy]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 89053069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).