1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene

C10H11F3O2S — CID 125137259

IUPAC1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene
SMILESCc1cc(C)cc(CS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H11F3O2S/c1-7-3-8(2)5-9(4-7)6-16(14,15)10(11,12)13/h3-5H,6H2,1-2H3
InChIKeyONDSEDVVZVYBCZ-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.74
Rot. Bonds2

About 1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene

1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene (PubChem CID 125137259) has the molecular formula C10H11F3O2S and a molecular weight of 252.26 g/mol. Its IUPAC name is 1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene
PubChem CID125137259
Molecular FormulaC10H11F3O2S
Molecular Weight252.26 g/mol
Exact Mass252.04
IUPAC Name1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene
SMILESCc1cc(C)cc(CS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C10H11F3O2S/c1-7-3-8(2)5-9(4-7)6-16(14,15)10(11,12)13/h3-5H,6H2,1-2H3
InChIKeyONDSEDVVZVYBCZ-UHFFFAOYSA-N
XLogP2.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-(trifluoromethyl)-5-(trifluoromethylsulfonylmethyl)benzene
CID 158352048
(3,5-dimethylphenyl)methanesulfonate
CID 7567768
1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene
CID 139244912
4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid
CID 61030223
(2S)-1-amino-3-[(3,5-dimethylphenyl)methylsulfonyl]propan-2-ol
CID 114243947
1-(trifluoromethylsulfonylmethyl)cyclopropene
CID 89197737
1-[1-(4-fluorophenyl)ethylsulfonylmethyl]-3,5-dimethylbenzene
CID 60531283
2-[(3,5-dimethylphenyl)methylsulfinyl]-2,2-difluoroacetic acid
CID 81217159
2-[(3,5-dimethylphenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905376
1-methyl-3,5-bis(3,3,3-trifluoro-2,2-dimethylpropyl)benzene
CID 176585607
1-cyclopentyl-2-[(3,5-dimethylphenyl)methylsulfonyl]ethanone
CID 104756338
(3-methyl-5-nitrophenyl)methanesulfonic acid
CID 156806193

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene?
The IUPAC name of 1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene (CID 125137259) is 1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene.
What is the SMILES notation for 1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene?
The canonical SMILES for 1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene is Cc1cc(C)cc(CS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene?
The InChIKey is ONDSEDVVZVYBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2S/c1-7-3-8(2)5-9(4-7)6-16(14,15)10(11,12)13/h3-5H,6H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene?
1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene has a molecular weight of 252.26 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(trifluoromethylsulfonylmethyl)benzene is sourced from PubChem (CID 125137259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).