1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene

C9H9F3O4S2 — CID 10756748

IUPAC1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESCC1=CC=C(C=C1)S(=O)(=O)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O4S2/c1-7-2-4-8(5-3-7)17(13,14)6-18(15,16)9(10,11)12/h2-5H,6H2,1H3
InChIKeyOCSYJRBOLFPREY-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.20
Rot. Bonds3

About 1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene

1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene (PubChem CID 10756748) has the molecular formula C9H9F3O4S2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.

Molecular Properties

Compound Name1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene
PubChem CID10756748
Molecular FormulaC9H9F3O4S2
Molecular Weight302.30 g/mol
Exact Mass301.99
IUPAC Name1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESCC1=CC=C(C=C1)S(=O)(=O)CS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H9F3O4S2/c1-7-2-4-8(5-3-7)17(13,14)6-18(15,16)9(10,11)12/h2-5H,6H2,1H3
InChIKeyOCSYJRBOLFPREY-UHFFFAOYSA-N
XLogP2.20
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity473

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene?
The IUPAC name of 1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene (CID 10756748) is 1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.
What is the SMILES notation for 1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene?
The canonical SMILES for 1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene is CC1=CC=C(C=C1)S(=O)(=O)CS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene?
The InChIKey is OCSYJRBOLFPREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O4S2/c1-7-2-4-8(5-3-7)17(13,14)6-18(15,16)9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of 1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene?
1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene has a molecular weight of 302.30 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-methylbenzene is sourced from PubChem (CID 10756748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).