1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene

C12H12F6O4S2 — CID 139244912

IUPAC1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H12F6O4S2/c1-7-3-8(2)5-9(4-7)6-10(23(19,20)11(13,14)15)24(21,22)12(16,17)18/h3-5,10H,6H2,1-2H3
InChIKeyOADNNBLQUBQSCP-UHFFFAOYSA-N
MW398.35 g/mol
LogP3.04
Rot. Bonds4

About 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene

1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene (PubChem CID 139244912) has the molecular formula C12H12F6O4S2 and a molecular weight of 398.35 g/mol. Its IUPAC name is 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene
PubChem CID139244912
Molecular FormulaC12H12F6O4S2
Molecular Weight398.35 g/mol
Exact Mass398.01
IUPAC Name1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C12H12F6O4S2/c1-7-3-8(2)5-9(4-7)6-10(23(19,20)11(13,14)15)24(21,22)12(16,17)18/h3-5,10H,6H2,1-2H3
InChIKeyOADNNBLQUBQSCP-UHFFFAOYSA-N
XLogP3.04
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 53.04
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]-3,5-dimethylbenzene?
The IUPAC name of 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene (CID 139244912) is 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene is Cc1cc(C)cc(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene?
The InChIKey is OADNNBLQUBQSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O4S2/c1-7-3-8(2)5-9(4-7)6-10(23(19,20)11(13,14)15)24(21,22)12(16,17)18/h3-5,10H,6H2,1-2H3.
What are the key properties of 1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene?
1-[2,2-bis(trifluoromethylsulfonyl)ethyl]-3,5-dimethylbenzene has a molecular weight of 398.35 g/mol, XLogP of 3.04, 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]-3,5-dimethylbenzene is sourced from PubChem (CID 139244912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).