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

C45H42F6O8S — CID 160702782

IUPAC4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
SMILESCc1cc(-c2ccc(O)c(C)c2)ccc1O.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
InChIInChI=1S/C17H14F6O2.C14H14O4S.C14H14O2/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;1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8,24-25H,1-2H3;3-8,15-16H,1-2H3;3-8,15-16H,1-2H3
InChIKeyRQVJQYXAGOOWIT-UHFFFAOYSA-N
MW856.88 g/mol
LogP11.05
Rot. Bonds5

About 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)-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)-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol (PubChem CID 160702782) has the molecular formula C45H42F6O8S and a molecular weight of 856.88 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)-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)-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
PubChem CID160702782
Molecular FormulaC45H42F6O8S
Molecular Weight856.88 g/mol
Exact Mass856.25
IUPAC Name4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol
SMILESCc1cc(-c2ccc(O)c(C)c2)ccc1O.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
InChIInChI=1S/C17H14F6O2.C14H14O4S.C14H14O2/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;1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8,24-25H,1-2H3;3-8,15-16H,1-2H3;3-8,15-16H,1-2H3
InChIKeyRQVJQYXAGOOWIT-UHFFFAOYSA-N
XLogP11.05
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.88
LogP ≤ 511.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol 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-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)-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)-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol (CID 160702782) is 4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol;4-(4-hydroxy-3-methylphenyl)-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)-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)-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol is Cc1cc(-c2ccc(O)c(C)c2)ccc1O.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)-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol?
The InChIKey is RQVJQYXAGOOWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6O2.C14H14O4S.C14H14O2/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;1-9-7-11(3-5-13(9)15)12-4-6-14(16)10(2)8-12/h3-8,24-25H,1-2H3;3-8,15-16H,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)-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)-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol has a molecular weight of 856.88 g/mol, XLogP of 11.05, 5 rotatable bonds, 6 hydrogen bond donors, and 8 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)-2-methylphenol;4-(4-hydroxy-3-methylphenyl)sulfonyl-2-methylphenol is sourced from PubChem (CID 160702782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).