4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol

C29H24F6O6S — CID 159773457

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
SMILESCc1cc(S(=O)(=O)c2ccc(O)c(C)c2)ccc1O.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H10F6O2.C14H14O4S/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;1-9-7-11(3-5-13(9)15)19(17,18)12-4-6-14(16)10(2)8-12/h1-8,22-23H;3-8,15-16H,1-2H3
InChIKeyNGKONWDQXVCKCG-UHFFFAOYSA-N
MW614.56 g/mol
LogP7.06
Rot. Bonds4

About 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol

4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol (PubChem CID 159773457) has the molecular formula C29H24F6O6S and a molecular weight of 614.56 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
PubChem CID159773457
Molecular FormulaC29H24F6O6S
Molecular Weight614.56 g/mol
Exact Mass614.12
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
SMILESCc1cc(S(=O)(=O)c2ccc(O)c(C)c2)ccc1O.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H10F6O2.C14H14O4S/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;1-9-7-11(3-5-13(9)15)19(17,18)12-4-6-14(16)10(2)8-12/h1-8,22-23H;3-8,15-16H,1-2H3
InChIKeyNGKONWDQXVCKCG-UHFFFAOYSA-N
XLogP7.06
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.56
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol (CID 159773457) is 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol is Cc1cc(S(=O)(=O)c2ccc(O)c(C)c2)ccc1O.Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol?
The InChIKey is NGKONWDQXVCKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6O2.C14H14O4S/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10;1-9-7-11(3-5-13(9)15)19(17,18)12-4-6-14(16)10(2)8-12/h1-8,22-23H;3-8,15-16H,1-2H3.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol?
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol has a molecular weight of 614.56 g/mol, XLogP of 7.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol is sourced from PubChem (CID 159773457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).