1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene

C11H10F6O4S2 — CID 141333483

IUPAC1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene
SMILESCc1ccc(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H10F6O4S2/c1-7-2-4-8(5-3-7)6-9(22(18,19)10(12,13)14)23(20,21)11(15,16)17/h2-5,9H,6H2,1H3
InChIKeyVHAMWYUBVADTBD-UHFFFAOYSA-N
MW384.32 g/mol
LogP2.73
Rot. Bonds4

About 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene

1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene (PubChem CID 141333483) has the molecular formula C11H10F6O4S2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene
PubChem CID141333483
Molecular FormulaC11H10F6O4S2
Molecular Weight384.32 g/mol
Exact Mass383.99
IUPAC Name1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene
SMILESCc1ccc(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H10F6O4S2/c1-7-2-4-8(5-3-7)6-9(22(18,19)10(12,13)14)23(20,21)11(15,16)17/h2-5,9H,6H2,1H3
InChIKeyVHAMWYUBVADTBD-UHFFFAOYSA-N
XLogP2.73
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene?
The IUPAC name of 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene (CID 141333483) is 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene.
What is the SMILES notation for 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene?
The canonical SMILES for 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene is Cc1ccc(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene?
The InChIKey is VHAMWYUBVADTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O4S2/c1-7-2-4-8(5-3-7)6-9(22(18,19)10(12,13)14)23(20,21)11(15,16)17/h2-5,9H,6H2,1H3.
What are the key properties of 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene?
1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene has a molecular weight of 384.32 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-4-methylbenzene is sourced from PubChem (CID 141333483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).