2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate

C13H4F4I2NO5S- — CID 171407087

IUPAC2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate
SMILESO=C(NS(=O)(=O)c1c(F)c(F)c(O)c(F)c1F)c1cc(I)cc(I)c1[O-]
InChIInChI=1S/C13H5F4I2NO5S/c14-6-8(16)12(9(17)7(15)11(6)22)26(24,25)20-13(23)4-1-3(18)2-5(19)10(4)21/h1-2,21-22H,(H,20,23)/p-1
InChIKeyOPVUCDNUTXOKCA-UHFFFAOYSA-M
MW616.04 g/mol
LogP2.35
Rot. Bonds3

About 2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate

2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate (PubChem CID 171407087) has the molecular formula C13H4F4I2NO5S- and a molecular weight of 616.04 g/mol. Its IUPAC name is 2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate.

Molecular Properties

Compound Name2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate
PubChem CID171407087
Molecular FormulaC13H4F4I2NO5S-
Molecular Weight616.04 g/mol
Exact Mass615.78
IUPAC Name2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate
SMILESO=C(NS(=O)(=O)c1c(F)c(F)c(O)c(F)c1F)c1cc(I)cc(I)c1[O-]
InChIInChI=1S/C13H5F4I2NO5S/c14-6-8(16)12(9(17)7(15)11(6)22)26(24,25)20-13(23)4-1-3(18)2-5(19)10(4)21/h1-2,21-22H,(H,20,23)/p-1
InChIKeyOPVUCDNUTXOKCA-UHFFFAOYSA-M
XLogP2.35
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.04
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate?
The IUPAC name of 2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate (CID 171407087) is 2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate.
What is the SMILES notation for 2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate?
The canonical SMILES for 2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate is O=C(NS(=O)(=O)c1c(F)c(F)c(O)c(F)c1F)c1cc(I)cc(I)c1[O-].
What is the InChIKey of 2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate?
The InChIKey is OPVUCDNUTXOKCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H5F4I2NO5S/c14-6-8(16)12(9(17)7(15)11(6)22)26(24,25)20-13(23)4-1-3(18)2-5(19)10(4)21/h1-2,21-22H,(H,20,23)/p-1.
What are the key properties of 2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate?
2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate has a molecular weight of 616.04 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate is sourced from PubChem (CID 171407087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).