tris(trifluoromethylsulfonyl)methylbenzene

C10H5F9O6S3 — CID 22186458

IUPACtris(trifluoromethylsulfonyl)methylbenzene
SMILESO=S(=O)(C(F)(F)F)C(c1ccccc1)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H5F9O6S3/c11-8(12,13)26(20,21)7(6-4-2-1-3-5-6,27(22,23)9(14,15)16)28(24,25)10(17,18)19/h1-5H
InChIKeyAQFAGSUBXKDQAP-UHFFFAOYSA-N
MW488.33 g/mol
LogP2.60
Rot. Bonds4

About tris(trifluoromethylsulfonyl)methylbenzene

tris(trifluoromethylsulfonyl)methylbenzene (PubChem CID 22186458) has the molecular formula C10H5F9O6S3 and a molecular weight of 488.33 g/mol. Its IUPAC name is tris(trifluoromethylsulfonyl)methylbenzene.

Molecular Properties

Compound Nametris(trifluoromethylsulfonyl)methylbenzene
PubChem CID22186458
Molecular FormulaC10H5F9O6S3
Molecular Weight488.33 g/mol
Exact Mass487.91
IUPAC Nametris(trifluoromethylsulfonyl)methylbenzene
SMILESO=S(=O)(C(F)(F)F)C(c1ccccc1)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H5F9O6S3/c11-8(12,13)26(20,21)7(6-4-2-1-3-5-6,27(22,23)9(14,15)16)28(24,25)10(17,18)19/h1-5H
InChIKeyAQFAGSUBXKDQAP-UHFFFAOYSA-N
XLogP2.60
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tris(trifluoromethylsulfonyl)methylbenzene?
The IUPAC name of tris(trifluoromethylsulfonyl)methylbenzene (CID 22186458) is tris(trifluoromethylsulfonyl)methylbenzene.
What is the SMILES notation for tris(trifluoromethylsulfonyl)methylbenzene?
The canonical SMILES for tris(trifluoromethylsulfonyl)methylbenzene is O=S(=O)(C(F)(F)F)C(c1ccccc1)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of tris(trifluoromethylsulfonyl)methylbenzene?
The InChIKey is AQFAGSUBXKDQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F9O6S3/c11-8(12,13)26(20,21)7(6-4-2-1-3-5-6,27(22,23)9(14,15)16)28(24,25)10(17,18)19/h1-5H.
What are the key properties of tris(trifluoromethylsulfonyl)methylbenzene?
tris(trifluoromethylsulfonyl)methylbenzene has a molecular weight of 488.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(trifluoromethylsulfonyl)methylbenzene is sourced from PubChem (CID 22186458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).