1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene

C10H8F6O4S2 — CID 14711554

IUPAC1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene
SMILESCc1ccc(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H8F6O4S2/c1-6-2-4-7(5-3-6)8(21(17,18)9(11,12)13)22(19,20)10(14,15)16/h2-5,8H,1H3
InChIKeyBMYWTFFHUSFWAB-UHFFFAOYSA-N
MW370.29 g/mol
LogP2.86
Rot. Bonds3

About 1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene

1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene (PubChem CID 14711554) has the molecular formula C10H8F6O4S2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene
PubChem CID14711554
Molecular FormulaC10H8F6O4S2
Molecular Weight370.29 g/mol
Exact Mass369.98
IUPAC Name1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene
SMILESCc1ccc(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H8F6O4S2/c1-6-2-4-7(5-3-6)8(21(17,18)9(11,12)13)22(19,20)10(14,15)16/h2-5,8H,1H3
InChIKeyBMYWTFFHUSFWAB-UHFFFAOYSA-N
XLogP2.86
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene?
The IUPAC name of 1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene (CID 14711554) is 1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene.
What is the SMILES notation for 1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene?
The canonical SMILES for 1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene is Cc1ccc(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene?
The InChIKey is BMYWTFFHUSFWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O4S2/c1-6-2-4-7(5-3-6)8(21(17,18)9(11,12)13)22(19,20)10(14,15)16/h2-5,8H,1H3.
What are the key properties of 1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene?
1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene has a molecular weight of 370.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trifluoromethylsulfonyl)methyl]-4-methylbenzene is sourced from PubChem (CID 14711554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).