1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

C9H9F3O4S2 — CID 10756748

IUPAC1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1
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
LogP1.66
Rot. Bonds3

About 1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene

1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (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-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
PubChem CID10756748
Molecular FormulaC9H9F3O4S2
Molecular Weight302.30 g/mol
Exact Mass301.99
IUPAC Name1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene
SMILESCc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1
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
XLogP1.66
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The IUPAC name of 1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene (CID 10756748) is 1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene.
What is the SMILES notation for 1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
The canonical SMILES for 1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is Cc1ccc(S(=O)(=O)CS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
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-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene?
1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene has a molecular weight of 302.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(trifluoromethylsulfonylmethylsulfonyl)benzene is sourced from PubChem (CID 10756748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).