1,2-bis(difluoromethylsulfonyl)-4-methylbenzene

C9H8F4O4S2 — CID 542838

IUPAC1,2-bis(difluoromethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(F)F)c(S(=O)(=O)C(F)F)c1
InChIInChI=1S/C9H8F4O4S2/c1-5-2-3-6(18(14,15)8(10)11)7(4-5)19(16,17)9(12)13/h2-4,8-9H,1H3
InChIKeyPQIUTWUXKLFXAS-UHFFFAOYSA-N
MW320.29 g/mol
LogP1.99
Rot. Bonds4

About 1,2-bis(difluoromethylsulfonyl)-4-methylbenzene

1,2-bis(difluoromethylsulfonyl)-4-methylbenzene (PubChem CID 542838) has the molecular formula C9H8F4O4S2 and a molecular weight of 320.29 g/mol. Its IUPAC name is 1,2-bis(difluoromethylsulfonyl)-4-methylbenzene.

Molecular Properties

Compound Name1,2-bis(difluoromethylsulfonyl)-4-methylbenzene
PubChem CID542838
Molecular FormulaC9H8F4O4S2
Molecular Weight320.29 g/mol
Exact Mass319.98
IUPAC Name1,2-bis(difluoromethylsulfonyl)-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C(F)F)c(S(=O)(=O)C(F)F)c1
InChIInChI=1S/C9H8F4O4S2/c1-5-2-3-6(18(14,15)8(10)11)7(4-5)19(16,17)9(12)13/h2-4,8-9H,1H3
InChIKeyPQIUTWUXKLFXAS-UHFFFAOYSA-N
XLogP1.99
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(difluoromethylsulfonyl)-4-methylbenzene?
The IUPAC name of 1,2-bis(difluoromethylsulfonyl)-4-methylbenzene (CID 542838) is 1,2-bis(difluoromethylsulfonyl)-4-methylbenzene.
What is the SMILES notation for 1,2-bis(difluoromethylsulfonyl)-4-methylbenzene?
The canonical SMILES for 1,2-bis(difluoromethylsulfonyl)-4-methylbenzene is Cc1ccc(S(=O)(=O)C(F)F)c(S(=O)(=O)C(F)F)c1.
What is the InChIKey of 1,2-bis(difluoromethylsulfonyl)-4-methylbenzene?
The InChIKey is PQIUTWUXKLFXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4O4S2/c1-5-2-3-6(18(14,15)8(10)11)7(4-5)19(16,17)9(12)13/h2-4,8-9H,1H3.
What are the key properties of 1,2-bis(difluoromethylsulfonyl)-4-methylbenzene?
1,2-bis(difluoromethylsulfonyl)-4-methylbenzene has a molecular weight of 320.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(difluoromethylsulfonyl)-4-methylbenzene is sourced from PubChem (CID 542838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).