[(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate

C27H21F3O5S2 — CID 153324877

IUPAC[(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate
SMILESCS(=O)(=O)c1ccc(S(OC(=O)c2ccc(C(F)(F)F)cc2O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H21F3O5S2/c1-36(33,34)20-13-15-23(16-14-20)37(21-8-4-2-5-9-21,22-10-6-3-7-11-22)35-26(32)24-17-12-19(18-25(24)31)27(28,29)30/h2-18,31H,1H3
InChIKeyDFRADFULKKKAME-UHFFFAOYSA-N
MW546.59 g/mol
LogP6.87
Rot. Bonds6

About [(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate

[(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate (PubChem CID 153324877) has the molecular formula C27H21F3O5S2 and a molecular weight of 546.59 g/mol. Its IUPAC name is [(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate
PubChem CID153324877
Molecular FormulaC27H21F3O5S2
Molecular Weight546.59 g/mol
Exact Mass546.08
IUPAC Name[(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate
SMILESCS(=O)(=O)c1ccc(S(OC(=O)c2ccc(C(F)(F)F)cc2O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H21F3O5S2/c1-36(33,34)20-13-15-23(16-14-20)37(21-8-4-2-5-9-21,22-10-6-3-7-11-22)35-26(32)24-17-12-19(18-25(24)31)27(28,29)30/h2-18,31H,1H3
InChIKeyDFRADFULKKKAME-UHFFFAOYSA-N
XLogP6.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(Triphenyl-lambda4-sulfanyl) 2-hydroxy-4-(trifluoromethyl)benzoate
CID 66709897
2-Carboxy-5-(trifluoromethyl)phenolate;triphenylsulfanium
CID 87119775
[Tris(4-fluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140154396
[Diphenyl-(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140289779
[(4-Fluorophenyl)-diphenyl-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140289884
[Tris(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140290181
[Phenyl-bis(2,4,6-trifluorophenyl)-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140290752
[Bis(4-fluorophenyl)-phenyl-lambda4-sulfanyl] 2-hydroxybenzoate
CID 140291213
Benzenesulfonyl 2-hydroxy-4-(trifluoromethyl)benzoate
CID 141476658
Methyl 2-hydroxy-4-[[3-(2-hydroxyphenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]benzoate
CID 146866986
Methyl 4-[[3-(2,5-difluorophenyl)-5-(trifluoromethyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147083369
Methyl 4-[[3-(2,5-difluorophenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
CID 147367563

Frequently Asked Questions

What is the IUPAC name of [(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate?
The IUPAC name of [(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate (CID 153324877) is [(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate?
The canonical SMILES for [(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate is CS(=O)(=O)c1ccc(S(OC(=O)c2ccc(C(F)(F)F)cc2O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate?
The InChIKey is DFRADFULKKKAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3O5S2/c1-36(33,34)20-13-15-23(16-14-20)37(21-8-4-2-5-9-21,22-10-6-3-7-11-22)35-26(32)24-17-12-19(18-25(24)31)27(28,29)30/h2-18,31H,1H3.
What are the key properties of [(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate?
[(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate has a molecular weight of 546.59 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylsulfonylphenyl)-diphenyl-λ4-sulfanyl] 2-hydroxy-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 153324877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).