1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene

C9H9F3O2S — CID 2761421

IUPAC1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene
SMILESCS(=O)(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O2S/c1-15(13,14)6-7-2-4-8(5-3-7)9(10,11)12/h2-5H,6H2,1H3
InChIKeyKCCSFWPCOOIRPQ-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.25
Rot. Bonds2

About 1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene

1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene (PubChem CID 2761421) has the molecular formula C9H9F3O2S and a molecular weight of 238.23 g/mol. Its IUPAC name is 1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene
PubChem CID2761421
Molecular FormulaC9H9F3O2S
Molecular Weight238.23 g/mol
Exact Mass238.03
IUPAC Name1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene
SMILESCS(=O)(=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O2S/c1-15(13,14)6-7-2-4-8(5-3-7)9(10,11)12/h2-5H,6H2,1H3
InChIKeyKCCSFWPCOOIRPQ-UHFFFAOYSA-N
XLogP2.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene (CID 2761421) is 1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene is CS(=O)(=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene?
The InChIKey is KCCSFWPCOOIRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2S/c1-15(13,14)6-7-2-4-8(5-3-7)9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of 1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene?
1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene has a molecular weight of 238.23 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfonylmethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2761421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).