4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

C31H26F6O4S — CID 88936570

IUPAC4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C31H26F6O4S/c1-28(2,3)20-8-16-26(17-9-20)42(39,40)27-18-14-25(15-19-27)41-24-12-6-22(7-13-24)29(30(32,33)34,31(35,36)37)21-4-10-23(38)11-5-21/h4-19,38H,1-3H3
InChIKeyITIGIRQYECJUSU-UHFFFAOYSA-N
MW608.60 g/mol
LogP8.73
Rot. Bonds6

About 4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol

4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol (PubChem CID 88936570) has the molecular formula C31H26F6O4S and a molecular weight of 608.60 g/mol. Its IUPAC name is 4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
PubChem CID88936570
Molecular FormulaC31H26F6O4S
Molecular Weight608.60 g/mol
Exact Mass608.15
IUPAC Name4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
SMILESCC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C31H26F6O4S/c1-28(2,3)20-8-16-26(17-9-20)42(39,40)27-18-14-25(15-19-27)41-24-12-6-22(7-13-24)29(30(32,33)34,31(35,36)37)21-4-10-23(38)11-5-21/h4-19,38H,1-3H3
InChIKeyITIGIRQYECJUSU-UHFFFAOYSA-N
XLogP8.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.60
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The IUPAC name of 4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol (CID 88936570) is 4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol.
What is the SMILES notation for 4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The canonical SMILES for 4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol is CC(C)(C)c1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(O)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
The InChIKey is ITIGIRQYECJUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6O4S/c1-28(2,3)20-8-16-26(17-9-20)42(39,40)27-18-14-25(15-19-27)41-24-12-6-22(7-13-24)29(30(32,33)34,31(35,36)37)21-4-10-23(38)11-5-21/h4-19,38H,1-3H3.
What are the key properties of 4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol?
4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol has a molecular weight of 608.60 g/mol, XLogP of 8.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(4-tert-butylphenyl)sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol is sourced from PubChem (CID 88936570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).