1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene

C20H13Cl2F3O2S — CID 16754543

IUPAC1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H13Cl2F3O2S/c1-28(26,27)15-6-2-12(3-7-15)16-8-5-14(20(23,24)25)11-17(16)13-4-9-18(21)19(22)10-13/h2-11H,1H3
InChIKeyMPFVHYJAEHUJTM-UHFFFAOYSA-N
MW445.29 g/mol
LogP6.75
Rot. Bonds3

About 1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene

1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene (PubChem CID 16754543) has the molecular formula C20H13Cl2F3O2S and a molecular weight of 445.29 g/mol. Its IUPAC name is 1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene
PubChem CID16754543
Molecular FormulaC20H13Cl2F3O2S
Molecular Weight445.29 g/mol
Exact Mass444.00
IUPAC Name1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C20H13Cl2F3O2S/c1-28(26,27)15-6-2-12(3-7-15)16-8-5-14(20(23,24)25)11-17(16)13-4-9-18(21)19(22)10-13/h2-11H,1H3
InChIKeyMPFVHYJAEHUJTM-UHFFFAOYSA-N
XLogP6.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.29
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-fluoro-2-methyl-4-[2-(4-methylsulfonylphenyl)-4-(trifluoromethyl)phenyl]benzene
CID 16754440
1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
CID 16753959
2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene
CID 16754445
2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 16754337
4-[2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 16753763
1-(3,4-dichlorophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271206
4-(3,4-dichlorophenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole
CID 18463562
1-chloro-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
CID 162568601
4-methyl-1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)benzene
CID 126737250
4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 50961209
2-(3-methylsulfonylphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648599
2-chloro-1-fluoro-4-(4-methylsulfonylphenyl)benzene
CID 70265699

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene (CID 16754543) is 1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene is CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene?
The InChIKey is MPFVHYJAEHUJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3O2S/c1-28(26,27)15-6-2-12(3-7-15)16-8-5-14(20(23,24)25)11-17(16)13-4-9-18(21)19(22)10-13/h2-11H,1H3.
What are the key properties of 1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene?
1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene has a molecular weight of 445.29 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 16754543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).