1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene

C19H13F3O2S — CID 23451159

IUPAC1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
SMILESCS(=O)(=O)c1ccc(-c2ccccc2-c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C19H13F3O2S/c1-25(23,24)14-8-6-12(7-9-14)15-4-2-3-5-16(15)13-10-17(20)19(22)18(21)11-13/h2-11H,1H3
InChIKeyRKBBPKNWXAOEIS-UHFFFAOYSA-N
MW362.37 g/mol
LogP4.84
Rot. Bonds3

About 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene

1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene (PubChem CID 23451159) has the molecular formula C19H13F3O2S and a molecular weight of 362.37 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
PubChem CID23451159
Molecular FormulaC19H13F3O2S
Molecular Weight362.37 g/mol
Exact Mass362.06
IUPAC Name1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
SMILESCS(=O)(=O)c1ccc(-c2ccccc2-c2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C19H13F3O2S/c1-25(23,24)14-8-6-12(7-9-14)15-4-2-3-5-16(15)13-10-17(20)19(22)18(21)11-13/h2-11H,1H3
InChIKeyRKBBPKNWXAOEIS-UHFFFAOYSA-N
XLogP4.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene (CID 23451159) is 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene is CS(=O)(=O)c1ccc(-c2ccccc2-c2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene?
The InChIKey is RKBBPKNWXAOEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O2S/c1-25(23,24)14-8-6-12(7-9-14)15-4-2-3-5-16(15)13-10-17(20)19(22)18(21)11-13/h2-11H,1H3.
What are the key properties of 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene?
1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene has a molecular weight of 362.37 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene is sourced from PubChem (CID 23451159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).