1-(difluoromethylsulfonyl)-4-methylbenzene

C8H8F2O2S — CID 2308715

IUPAC1-(difluoromethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C8H8F2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5,8H,1H3
InChIKeyMIENFRAZJABQIZ-UHFFFAOYSA-N
MW206.21 g/mol
LogP1.99
Rot. Bonds2

About 1-(difluoromethylsulfonyl)-4-methylbenzene

1-(difluoromethylsulfonyl)-4-methylbenzene (PubChem CID 2308715) has the molecular formula C8H8F2O2S and a molecular weight of 206.21 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-4-methylbenzene
PubChem CID2308715
Molecular FormulaC8H8F2O2S
Molecular Weight206.21 g/mol
Exact Mass206.02
IUPAC Name1-(difluoromethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C8H8F2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5,8H,1H3
InChIKeyMIENFRAZJABQIZ-UHFFFAOYSA-N
XLogP1.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-4-methylbenzene?
The IUPAC name of 1-(difluoromethylsulfonyl)-4-methylbenzene (CID 2308715) is 1-(difluoromethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1-(difluoromethylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-4-methylbenzene?
The InChIKey is MIENFRAZJABQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2S/c1-6-2-4-7(5-3-6)13(11,12)8(9)10/h2-5,8H,1H3.
What are the key properties of 1-(difluoromethylsulfonyl)-4-methylbenzene?
1-(difluoromethylsulfonyl)-4-methylbenzene has a molecular weight of 206.21 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 2308715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).