1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene

C15H13F3O2S — CID 177388771

IUPAC1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
SMILESCc1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H13F3O2S/c1-11-2-4-12(5-3-11)10-21(19,20)14-8-6-13(7-9-14)15(16,17)18/h2-9H,10H2,1H3
InChIKeyKYLJTHLOIXOYKU-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.99
Rot. Bonds3

About 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene

1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene (PubChem CID 177388771) has the molecular formula C15H13F3O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
PubChem CID177388771
Molecular FormulaC15H13F3O2S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
SMILESCc1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C15H13F3O2S/c1-11-2-4-12(5-3-11)10-21(19,20)14-8-6-13(7-9-14)15(16,17)18/h2-9H,10H2,1H3
InChIKeyKYLJTHLOIXOYKU-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-[(4-methylphenyl)methylsulfonyl]-3-(trifluoromethyl)benzene
CID 177392501
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
[4-(trifluoromethyl)phenyl]methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55443512
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
CID 2996005
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]prop-2-enylsulfonyl]benzene
CID 138971767
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
2-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 105345550
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
4-ethyl-N'-[4-[(4-methylphenyl)sulfonylmethyl]benzoyl]benzohydrazide
CID 78888892
[4-(trifluoromethyl)phenyl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27014370

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene?
The IUPAC name of 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene (CID 177388771) is 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene.
What is the SMILES notation for 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene?
The canonical SMILES for 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene is Cc1ccc(CS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene?
The InChIKey is KYLJTHLOIXOYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O2S/c1-11-2-4-12(5-3-11)10-21(19,20)14-8-6-13(7-9-14)15(16,17)18/h2-9H,10H2,1H3.
What are the key properties of 1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene?
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]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-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene is sourced from PubChem (CID 177388771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).