2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate

C13H4F4IO6S- — CID 153471644

IUPAC2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(I)c(O)c1
InChIInChI=1S/C13H5F4IO6S/c14-7-9(16)12(25(21,22)23)10(17)8(15)11(7)24-13(20)4-1-2-5(18)6(19)3-4/h1-3,19H,(H,21,22,23)/p-1
InChIKeyFESWMDZWMCURBN-UHFFFAOYSA-M
MW491.13 g/mol
LogP2.68
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate (PubChem CID 153471644) has the molecular formula C13H4F4IO6S- and a molecular weight of 491.13 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate
PubChem CID153471644
Molecular FormulaC13H4F4IO6S-
Molecular Weight491.13 g/mol
Exact Mass490.87
IUPAC Name2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate
SMILESO=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(I)c(O)c1
InChIInChI=1S/C13H5F4IO6S/c14-7-9(16)12(25(21,22)23)10(17)8(15)11(7)24-13(20)4-1-2-5(18)6(19)3-4/h1-3,19H,(H,21,22,23)/p-1
InChIKeyFESWMDZWMCURBN-UHFFFAOYSA-M
XLogP2.68
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.13
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate (CID 153471644) is 2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1ccc(I)c(O)c1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate?
The InChIKey is FESWMDZWMCURBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H5F4IO6S/c14-7-9(16)12(25(21,22)23)10(17)8(15)11(7)24-13(20)4-1-2-5(18)6(19)3-4/h1-3,19H,(H,21,22,23)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate has a molecular weight of 491.13 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(3-hydroxy-4-iodobenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 153471644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).