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

C31H28F6O6S — CID 159737289

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
SMILESCc1cc(C(c2ccc(O)c(C)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Cc1cc(S(=O)(=O)c2ccc(O)c(C)c2)ccc1O
InChIInChI=1S/C17H14F6O2.C14H14O4S/c1-9-7-11(3-5-13(9)24)15(16(18,19)20,17(21,22)23)12-4-6-14(25)10(2)8-12;1-9-7-11(3-5-13(9)15)19(17,18)12-4-6-14(16)10(2)8-12/h3-8,24-25H,1-2H3;3-8,15-16H,1-2H3
InChIKeyNBZNQQZIVYESIN-UHFFFAOYSA-N
MW642.61 g/mol
LogP7.67
Rot. Bonds4

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

4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol (PubChem CID 159737289) has the molecular formula C31H28F6O6S and a molecular weight of 642.61 g/mol. Its IUPAC name is 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol.

Molecular Properties

Compound Name4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
PubChem CID159737289
Molecular FormulaC31H28F6O6S
Molecular Weight642.61 g/mol
Exact Mass642.15
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
SMILESCc1cc(C(c2ccc(O)c(C)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Cc1cc(S(=O)(=O)c2ccc(O)c(C)c2)ccc1O
InChIInChI=1S/C17H14F6O2.C14H14O4S/c1-9-7-11(3-5-13(9)24)15(16(18,19)20,17(21,22)23)12-4-6-14(25)10(2)8-12;1-9-7-11(3-5-13(9)15)19(17,18)12-4-6-14(16)10(2)8-12/h3-8,24-25H,1-2H3;3-8,15-16H,1-2H3
InChIKeyNBZNQQZIVYESIN-UHFFFAOYSA-N
XLogP7.67
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.61
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol?
The IUPAC name of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol (CID 159737289) is 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol.
What is the SMILES notation for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol?
The canonical SMILES for 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol is Cc1cc(C(c2ccc(O)c(C)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Cc1cc(S(=O)(=O)c2ccc(O)c(C)c2)ccc1O.
What is the InChIKey of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol?
The InChIKey is NBZNQQZIVYESIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6O2.C14H14O4S/c1-9-7-11(3-5-13(9)24)15(16(18,19)20,17(21,22)23)12-4-6-14(25)10(2)8-12;1-9-7-11(3-5-13(9)15)19(17,18)12-4-6-14(16)10(2)8-12/h3-8,24-25H,1-2H3;3-8,15-16H,1-2H3.
What are the key properties of 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol?
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol has a molecular weight of 642.61 g/mol, XLogP of 7.67, 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-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol is sourced from PubChem (CID 159737289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).