5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene

C44H40F2O2S — CID 122388186

IUPAC5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene
SMILESCc1cc(C)cc(-c2cc(S(=O)(=O)c3cc(-c4cc(C)cc(C)c4)c(F)c(-c4cc(C)cc(C)c4)c3)cc(-c3cc(C)cc(C)c3)c2F)c1
InChIInChI=1S/C44H40F2O2S/c1-25-9-26(2)14-33(13-25)39-21-37(22-40(43(39)45)34-15-27(3)10-28(4)16-34)49(47,48)38-23-41(35-17-29(5)11-30(6)18-35)44(46)42(24-38)36-19-31(7)12-32(8)20-36/h9-24H,1-8H3
InChIKeyJXPGTCRXEUFYQN-UHFFFAOYSA-N
MW670.87 g/mol
LogP11.93
Rot. Bonds6

About 5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene

5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene (PubChem CID 122388186) has the molecular formula C44H40F2O2S and a molecular weight of 670.87 g/mol. Its IUPAC name is 5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene.

Molecular Properties

Compound Name5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene
PubChem CID122388186
Molecular FormulaC44H40F2O2S
Molecular Weight670.87 g/mol
Exact Mass670.27
IUPAC Name5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene
SMILESCc1cc(C)cc(-c2cc(S(=O)(=O)c3cc(-c4cc(C)cc(C)c4)c(F)c(-c4cc(C)cc(C)c4)c3)cc(-c3cc(C)cc(C)c3)c2F)c1
InChIInChI=1S/C44H40F2O2S/c1-25-9-26(2)14-33(13-25)39-21-37(22-40(43(39)45)34-15-27(3)10-28(4)16-34)49(47,48)38-23-41(35-17-29(5)11-30(6)18-35)44(46)42(24-38)36-19-31(7)12-32(8)20-36/h9-24H,1-8H3
InChIKeyJXPGTCRXEUFYQN-UHFFFAOYSA-N
XLogP11.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.87
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene?
The IUPAC name of 5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene (CID 122388186) is 5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene.
What is the SMILES notation for 5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene?
The canonical SMILES for 5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene is Cc1cc(C)cc(-c2cc(S(=O)(=O)c3cc(-c4cc(C)cc(C)c4)c(F)c(-c4cc(C)cc(C)c4)c3)cc(-c3cc(C)cc(C)c3)c2F)c1.
What is the InChIKey of 5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene?
The InChIKey is JXPGTCRXEUFYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F2O2S/c1-25-9-26(2)14-33(13-25)39-21-37(22-40(43(39)45)34-15-27(3)10-28(4)16-34)49(47,48)38-23-41(35-17-29(5)11-30(6)18-35)44(46)42(24-38)36-19-31(7)12-32(8)20-36/h9-24H,1-8H3.
What are the key properties of 5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene?
5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene has a molecular weight of 670.87 g/mol, XLogP of 11.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(3,5-dimethylphenyl)-4-fluorophenyl]sulfonyl-1,3-bis(3,5-dimethylphenyl)-2-fluorobenzene is sourced from PubChem (CID 122388186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).