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

C12H12F6O5S2 — CID 88544971

IUPAC2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H12F6O5S2/c1-7-3-4-9(23-2)8(5-7)6-10(24(19,20)11(13,14)15)25(21,22)12(16,17)18/h3-5,10H,6H2,1-2H3
InChIKeyWJCZICDYPYJMOO-UHFFFAOYSA-N
MW414.35 g/mol
LogP2.74
Rot. Bonds5

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

2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene (PubChem CID 88544971) has the molecular formula C12H12F6O5S2 and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene
PubChem CID88544971
Molecular FormulaC12H12F6O5S2
Molecular Weight414.35 g/mol
Exact Mass414.00
IUPAC Name2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H12F6O5S2/c1-7-3-4-9(23-2)8(5-7)6-10(24(19,20)11(13,14)15)25(21,22)12(16,17)18/h3-5,10H,6H2,1-2H3
InChIKeyWJCZICDYPYJMOO-UHFFFAOYSA-N
XLogP2.74
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene?
The IUPAC name of 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene (CID 88544971) is 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene is COc1ccc(C)cc1CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene?
The InChIKey is WJCZICDYPYJMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O5S2/c1-7-3-4-9(23-2)8(5-7)6-10(24(19,20)11(13,14)15)25(21,22)12(16,17)18/h3-5,10H,6H2,1-2H3.
What are the key properties of 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene?
2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene has a molecular weight of 414.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(trifluoromethylsulfonyl)ethyl]-1-methoxy-4-methylbenzene is sourced from PubChem (CID 88544971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).