1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene

C26H19F3O2S — CID 18457089

IUPAC1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1ccc(-c2ccccc2F)c(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H19F3O2S/c1-32(30,31)16-19-10-15-23(22-4-2-3-5-24(22)29)26(18-8-13-21(28)14-9-18)25(19)17-6-11-20(27)12-7-17/h2-15H,16H2,1H3
InChIKeyUBZPDAVBGCXVJZ-UHFFFAOYSA-N
MW452.50 g/mol
LogP6.65
Rot. Bonds5

About 1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene

1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene (PubChem CID 18457089) has the molecular formula C26H19F3O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene
PubChem CID18457089
Molecular FormulaC26H19F3O2S
Molecular Weight452.50 g/mol
Exact Mass452.11
IUPAC Name1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene
SMILESCS(=O)(=O)Cc1ccc(-c2ccccc2F)c(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H19F3O2S/c1-32(30,31)16-19-10-15-23(22-4-2-3-5-24(22)29)26(18-8-13-21(28)14-9-18)25(19)17-6-11-20(27)12-7-17/h2-15H,16H2,1H3
InChIKeyUBZPDAVBGCXVJZ-UHFFFAOYSA-N
XLogP6.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene?
The IUPAC name of 1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene (CID 18457089) is 1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene.
What is the SMILES notation for 1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene?
The canonical SMILES for 1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene is CS(=O)(=O)Cc1ccc(-c2ccccc2F)c(-c2ccc(F)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene?
The InChIKey is UBZPDAVBGCXVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O2S/c1-32(30,31)16-19-10-15-23(22-4-2-3-5-24(22)29)26(18-8-13-21(28)14-9-18)25(19)17-6-11-20(27)12-7-17/h2-15H,16H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene?
1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene has a molecular weight of 452.50 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2,3-bis(4-fluorophenyl)-4-(methylsulfonylmethyl)benzene is sourced from PubChem (CID 18457089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).