1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene

C15H13F3O2S — CID 177392501

IUPAC1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene
SMILESCc1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H13F3O2S/c1-11-5-7-12(8-6-11)10-21(19,20)14-4-2-3-13(9-14)15(16,17)18/h2-9H,10H2,1H3
InChIKeyIFFQORVHXGTNIN-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.99
Rot. Bonds3

About 1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene

1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene (PubChem CID 177392501) has the molecular formula C15H13F3O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene
PubChem CID177392501
Molecular FormulaC15H13F3O2S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene
SMILESCc1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H13F3O2S/c1-11-5-7-12(8-6-11)10-21(19,20)14-4-2-3-13(9-14)15(16,17)18/h2-9H,10H2,1H3
InChIKeyIFFQORVHXGTNIN-UHFFFAOYSA-N
XLogP3.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
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CID 143311241
1-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]benzene
CID 122368794
1-[(4-chlorophenyl)sulfonylmethyl]-3-(trifluoromethyl)benzene
CID 2803725
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 64646267
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
1-methyl-4-[2-[3-(trifluoromethyl)phenyl]propyl]benzene
CID 91289654
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
(NZ)-4-methyl-N-[[3-(trifluoromethyl)phenyl]methylidene]benzenesulfonamide
CID 110518853
1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-one
CID 64643363
3-[3-(trifluoromethyl)phenyl]sulfonylpropyl methanesulfonate
CID 162588700
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CID 20859726

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene (CID 177392501) is 1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene is Cc1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene?
The InChIKey is IFFQORVHXGTNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O2S/c1-11-5-7-12(8-6-11)10-21(19,20)14-4-2-3-13(9-14)15(16,17)18/h2-9H,10H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene?
1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene has a molecular weight of 314.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 177392501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).