1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene

C14H11F3O2S — CID 12009396

IUPAC1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene
SMILESCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H11F3O2S/c1-10-5-7-12(8-6-10)20(18,19)13-4-2-3-11(9-13)14(15,16)17/h2-9H,1H3
InChIKeyAEIPTUHDVBTYGZ-UHFFFAOYSA-N
MW300.30 g/mol
LogP3.85
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene

1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene (PubChem CID 12009396) has the molecular formula C14H11F3O2S and a molecular weight of 300.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene
PubChem CID12009396
Molecular FormulaC14H11F3O2S
Molecular Weight300.30 g/mol
Exact Mass300.04
IUPAC Name1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene
SMILESCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C14H11F3O2S/c1-10-5-7-12(8-6-10)20(18,19)13-4-2-3-11(9-13)14(15,16)17/h2-9H,1H3
InChIKeyAEIPTUHDVBTYGZ-UHFFFAOYSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

SC-57666
CID 443373
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
p-Tolyl sulfoxide
CID 15680
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
Phenyl trans-Styryl Sulfone
CID 736143
p-Tolyl methyl sulfone
CID 18521
1,3,5-Trimethyl-2-(4-methylphenyl)sulfonylbenzene
CID 272513
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene (CID 12009396) is 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene is Cc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene?
The InChIKey is AEIPTUHDVBTYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O2S/c1-10-5-7-12(8-6-10)20(18,19)13-4-2-3-11(9-13)14(15,16)17/h2-9H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene?
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene has a molecular weight of 300.30 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 12009396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).