(3,4,5-trihydroxybenzoyl)oxythallium

C7H5O5Tl — CID 172548322

IUPAC(3,4,5-trihydroxybenzoyl)oxythallium
SMILESO=C(O[Tl])c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H6O5.Tl/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);/q;+1/p-1
InChIKeyRKEXSRODIPNRIT-UHFFFAOYSA-M
MW373.50 g/mol
LogP0.04
Rot. Bonds1

About (3,4,5-trihydroxybenzoyl)oxythallium

(3,4,5-trihydroxybenzoyl)oxythallium (PubChem CID 172548322) has the molecular formula C7H5O5Tl and a molecular weight of 373.50 g/mol. Its IUPAC name is (3,4,5-trihydroxybenzoyl)oxythallium.

Molecular Properties

Compound Name(3,4,5-trihydroxybenzoyl)oxythallium
PubChem CID172548322
Molecular FormulaC7H5O5Tl
Molecular Weight373.50 g/mol
Exact Mass373.99
IUPAC Name(3,4,5-trihydroxybenzoyl)oxythallium
SMILESO=C(O[Tl])c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H6O5.Tl/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);/q;+1/p-1
InChIKeyRKEXSRODIPNRIT-UHFFFAOYSA-M
XLogP0.04
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 50.04
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'}

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Related Compounds

carbamoyl 3,4,5-trihydroxybenzoate
CID 175186560
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
3,4,5-trihydroxybenzoic acid
CID 370
propyl 3,4,5-trihydroxybenzoate
CID 4947
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
CID 173368262
CID 173368262
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
S-sulfanyl 3,4,5-trihydroxybenzenecarbothioate
CID 166980725
1-hydroxypropyl 3,4,5-trihydroxybenzoate
CID 175011661
(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane
CID 167592222

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trihydroxybenzoyl)oxythallium?
The IUPAC name of (3,4,5-trihydroxybenzoyl)oxythallium (CID 172548322) is (3,4,5-trihydroxybenzoyl)oxythallium.
What is the SMILES notation for (3,4,5-trihydroxybenzoyl)oxythallium?
The canonical SMILES for (3,4,5-trihydroxybenzoyl)oxythallium is O=C(O[Tl])c1cc(O)c(O)c(O)c1.
What is the InChIKey of (3,4,5-trihydroxybenzoyl)oxythallium?
The InChIKey is RKEXSRODIPNRIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O5.Tl/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);/q;+1/p-1.
What are the key properties of (3,4,5-trihydroxybenzoyl)oxythallium?
(3,4,5-trihydroxybenzoyl)oxythallium has a molecular weight of 373.50 g/mol, XLogP of 0.04, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trihydroxybenzoyl)oxythallium is sourced from PubChem (CID 172548322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).