[3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate

C17H9F9O4S — CID 142022589

IUPAC[3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F9O4S/c1-31(28,29)13-7-8(15(18,19)20)2-3-12(13)14(27)30-11-5-9(16(21,22)23)4-10(6-11)17(24,25)26/h2-7H,1H3
InChIKeyVQBRLPUGJXCKIX-UHFFFAOYSA-N
MW480.30 g/mol
LogP5.37
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate

[3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate (PubChem CID 142022589) has the molecular formula C17H9F9O4S and a molecular weight of 480.30 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate
PubChem CID142022589
Molecular FormulaC17H9F9O4S
Molecular Weight480.30 g/mol
Exact Mass480.01
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H9F9O4S/c1-31(28,29)13-7-8(15(18,19)20)2-3-12(13)14(27)30-11-5-9(16(21,22)23)4-10(6-11)17(24,25)26/h2-7H,1H3
InChIKeyVQBRLPUGJXCKIX-UHFFFAOYSA-N
XLogP5.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.30
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate (CID 142022589) is [3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate is CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate?
The InChIKey is VQBRLPUGJXCKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F9O4S/c1-31(28,29)13-7-8(15(18,19)20)2-3-12(13)14(27)30-11-5-9(16(21,22)23)4-10(6-11)17(24,25)26/h2-7H,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate?
[3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate has a molecular weight of 480.30 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 2-methylsulfonyl-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 142022589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).