4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol

C27H19F5O4S — CID 71096751

IUPAC4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol
SMILESO=S(=O)(c1ccc(-c2ccc(C(c3ccc(O)cc3)(c3ccc(O)cc3)C(F)(F)F)cc2)cc1)C(F)F
InChIInChI=1S/C27H19F5O4S/c28-25(29)37(35,36)24-15-3-18(4-16-24)17-1-5-19(6-2-17)26(27(30,31)32,20-7-11-22(33)12-8-20)21-9-13-23(34)14-10-21/h1-16,25,33-34H
InChIKeyDHQXDRPMKVKGJK-UHFFFAOYSA-N
MW534.50 g/mol
LogP6.66
Rot. Bonds6

About 4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol

4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol (PubChem CID 71096751) has the molecular formula C27H19F5O4S and a molecular weight of 534.50 g/mol. Its IUPAC name is 4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol.

Molecular Properties

Compound Name4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol
PubChem CID71096751
Molecular FormulaC27H19F5O4S
Molecular Weight534.50 g/mol
Exact Mass534.09
IUPAC Name4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol
SMILESO=S(=O)(c1ccc(-c2ccc(C(c3ccc(O)cc3)(c3ccc(O)cc3)C(F)(F)F)cc2)cc1)C(F)F
InChIInChI=1S/C27H19F5O4S/c28-25(29)37(35,36)24-15-3-18(4-16-24)17-1-5-19(6-2-17)26(27(30,31)32,20-7-11-22(33)12-8-20)21-9-13-23(34)14-10-21/h1-16,25,33-34H
InChIKeyDHQXDRPMKVKGJK-UHFFFAOYSA-N
XLogP6.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol?
The IUPAC name of 4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol (CID 71096751) is 4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol.
What is the SMILES notation for 4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol?
The canonical SMILES for 4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol is O=S(=O)(c1ccc(-c2ccc(C(c3ccc(O)cc3)(c3ccc(O)cc3)C(F)(F)F)cc2)cc1)C(F)F.
What is the InChIKey of 4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol?
The InChIKey is DHQXDRPMKVKGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F5O4S/c28-25(29)37(35,36)24-15-3-18(4-16-24)17-1-5-19(6-2-17)26(27(30,31)32,20-7-11-22(33)12-8-20)21-9-13-23(34)14-10-21/h1-16,25,33-34H.
What are the key properties of 4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol?
4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol has a molecular weight of 534.50 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[4-(difluoromethylsulfonyl)phenyl]phenyl]-2,2,2-trifluoro-1-(4-hydroxyphenyl)ethyl]phenol is sourced from PubChem (CID 71096751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).