[4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate

C9H9F3O5S2 — CID 2805966

IUPAC[4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate
SMILESCS(=O)(=O)CS(=O)(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O5S2/c1-18(13,14)6-19(15,16)17-8-4-2-7(3-5-8)9(10,11)12/h2-5H,6H2,1H3
InChIKeyBSLJQYACQWJYDV-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.42
Rot. Bonds4

About [4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate

[4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate (PubChem CID 2805966) has the molecular formula C9H9F3O5S2 and a molecular weight of 318.29 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate
PubChem CID2805966
Molecular FormulaC9H9F3O5S2
Molecular Weight318.29 g/mol
Exact Mass317.98
IUPAC Name[4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate
SMILESCS(=O)(=O)CS(=O)(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H9F3O5S2/c1-18(13,14)6-19(15,16)17-8-4-2-7(3-5-8)9(10,11)12/h2-5H,6H2,1H3
InChIKeyBSLJQYACQWJYDV-UHFFFAOYSA-N
XLogP1.42
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate?
The IUPAC name of [4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate (CID 2805966) is [4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate is CS(=O)(=O)CS(=O)(=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate?
The InChIKey is BSLJQYACQWJYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O5S2/c1-18(13,14)6-19(15,16)17-8-4-2-7(3-5-8)9(10,11)12/h2-5H,6H2,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate?
[4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate has a molecular weight of 318.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] methylsulfonylmethanesulfonate is sourced from PubChem (CID 2805966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).