[3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate

C16H7F6NO5S — CID 56587636

IUPAC[3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate
SMILESO=C1NC(=O)c2cc(S(=O)(=O)Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C16H7F6NO5S/c17-15(18,19)7-3-8(16(20,21)22)5-9(4-7)28-29(26,27)10-1-2-11-12(6-10)14(25)23-13(11)24/h1-6H,(H,23,24,25)
InChIKeyOQSWGVLPWYNEOP-UHFFFAOYSA-N
MW439.29 g/mol
LogP3.38
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate

[3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate (PubChem CID 56587636) has the molecular formula C16H7F6NO5S and a molecular weight of 439.29 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate
PubChem CID56587636
Molecular FormulaC16H7F6NO5S
Molecular Weight439.29 g/mol
Exact Mass438.99
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate
SMILESO=C1NC(=O)c2cc(S(=O)(=O)Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C16H7F6NO5S/c17-15(18,19)7-3-8(16(20,21)22)5-9(4-7)28-29(26,27)10-1-2-11-12(6-10)14(25)23-13(11)24/h1-6H,(H,23,24,25)
InChIKeyOQSWGVLPWYNEOP-UHFFFAOYSA-N
XLogP3.38
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate (CID 56587636) is [3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate is O=C1NC(=O)c2cc(S(=O)(=O)Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate?
The InChIKey is OQSWGVLPWYNEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F6NO5S/c17-15(18,19)7-3-8(16(20,21)22)5-9(4-7)28-29(26,27)10-1-2-11-12(6-10)14(25)23-13(11)24/h1-6H,(H,23,24,25).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate?
[3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate has a molecular weight of 439.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] 1,3-dioxoisoindole-5-sulfonate is sourced from PubChem (CID 56587636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).