(2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate

C13H7I3O5 — CID 146201330

IUPAC(2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate
SMILESO=C(Oc1cc(O)c(O)cc1O)c1c(I)ccc(I)c1I
InChIInChI=1S/C13H7I3O5/c14-5-1-2-6(15)12(16)11(5)13(20)21-10-4-8(18)7(17)3-9(10)19/h1-4,17-19H
InChIKeyPFGNEMGDQFGJET-UHFFFAOYSA-N
MW623.91 g/mol
LogP3.84
Rot. Bonds2

About (2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate

(2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate (PubChem CID 146201330) has the molecular formula C13H7I3O5 and a molecular weight of 623.91 g/mol. Its IUPAC name is (2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate.

Molecular Properties

Compound Name(2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate
PubChem CID146201330
Molecular FormulaC13H7I3O5
Molecular Weight623.91 g/mol
Exact Mass623.74
IUPAC Name(2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate
SMILESO=C(Oc1cc(O)c(O)cc1O)c1c(I)ccc(I)c1I
InChIInChI=1S/C13H7I3O5/c14-5-1-2-6(15)12(16)11(5)13(20)21-10-4-8(18)7(17)3-9(10)19/h1-4,17-19H
InChIKeyPFGNEMGDQFGJET-UHFFFAOYSA-N
XLogP3.84
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.91
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(8-hydroxynaphthalen-1-yl) 2,3,6-triiodobenzoate
CID 146201309
diphenyl-[2-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464119
diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464209
bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464189
CID 155601514
CID 155601514
(3-dibenzothiophen-5-ium-5-ylphenyl) 2,3,6-triiodobenzoate
CID 147715188
[4-[3,5-bis[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxyphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-4-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[4-(2-hydroxy-5-iodobenzoyl)oxyphenyl]-diphenylsulfanium;[3-methyl-4-(2,3,6-triiodobenzoyl)oxyphenyl]-diphenylsulfanium
CID 158537340
(4,7-dibromo-1,3-dioxoisoindol-2-yl) 2,3,6-triiodobenzoate
CID 146370549
diphenyl-[4-[1-(2,3,6-triiodobenzoyl)oxyethyl]phenyl]sulfanium
CID 153464187
[3-hydroxy-5-[1-[3-methoxycarbonyl-5-(2,3,6-triiodobenzoyl)oxyphenoxy]propan-2-yloxycarbonyl]phenyl] 2,3,6-triiodobenzoate
CID 146201328
(1,3-dioxo-4,7-epoxyisoindol-2-yl) 2,3,6-triiodobenzoate
CID 146370611
4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170531431

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate?
The IUPAC name of (2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate (CID 146201330) is (2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate.
What is the SMILES notation for (2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate?
The canonical SMILES for (2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate is O=C(Oc1cc(O)c(O)cc1O)c1c(I)ccc(I)c1I.
What is the InChIKey of (2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate?
The InChIKey is PFGNEMGDQFGJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7I3O5/c14-5-1-2-6(15)12(16)11(5)13(20)21-10-4-8(18)7(17)3-9(10)19/h1-4,17-19H.
What are the key properties of (2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate?
(2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate has a molecular weight of 623.91 g/mol, XLogP of 3.84, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trihydroxyphenyl) 2,3,6-triiodobenzoate is sourced from PubChem (CID 146201330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).