bis(6-chloro-2,3,4-trihydroxyphenyl)methanone

C13H8Cl2O7 — CID 175049716

IUPACbis(6-chloro-2,3,4-trihydroxyphenyl)methanone
SMILESO=C(c1c(Cl)cc(O)c(O)c1O)c1c(Cl)cc(O)c(O)c1O
InChIInChI=1S/C13H8Cl2O7/c14-3-1-5(16)9(18)12(21)7(3)11(20)8-4(15)2-6(17)10(19)13(8)22/h1-2,16-19,21-22H
InChIKeyZHTLZKWKBMKGAW-UHFFFAOYSA-N
MW347.11 g/mol
LogP2.46
Rot. Bonds2

About bis(6-chloro-2,3,4-trihydroxyphenyl)methanone

bis(6-chloro-2,3,4-trihydroxyphenyl)methanone (PubChem CID 175049716) has the molecular formula C13H8Cl2O7 and a molecular weight of 347.11 g/mol. Its IUPAC name is bis(6-chloro-2,3,4-trihydroxyphenyl)methanone.

Molecular Properties

Compound Namebis(6-chloro-2,3,4-trihydroxyphenyl)methanone
PubChem CID175049716
Molecular FormulaC13H8Cl2O7
Molecular Weight347.11 g/mol
Exact Mass345.96
IUPAC Namebis(6-chloro-2,3,4-trihydroxyphenyl)methanone
SMILESO=C(c1c(Cl)cc(O)c(O)c1O)c1c(Cl)cc(O)c(O)c1O
InChIInChI=1S/C13H8Cl2O7/c14-3-1-5(16)9(18)12(21)7(3)11(20)8-4(15)2-6(17)10(19)13(8)22/h1-2,16-19,21-22H
InChIKeyZHTLZKWKBMKGAW-UHFFFAOYSA-N
XLogP2.46
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.11
LogP ≤ 52.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

(6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone
CID 166522827
(2,3,4,6-tetrahydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
CID 146550128
(2,3,4,5,6-pentahydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
CID 146549793
3-chloro-4,5-dihydroxybenzaldehyde
CID 2468182
1-(5-chloro-2,3-dihydroxy-6-methylphenyl)-2-(methylamino)ethanone
CID 117331406
4-chloronaphthalene-1,2-diol diacetate
CID 53440062
2-(2,4-dichlorophenyl)-1-(2,3,4-trihydroxyphenyl)ethanone
CID 102033075
(1Z)-1-(3-chloro-4,5-dihydroxyphenyl)-1-hydroxyimino-3-methylbutan-2-one
CID 144618082
bis(5-chloro-2,4-dihydroxyphenyl)methanone
CID 101362885
1-(5-chloro-2,3-dihydroxy-6-methylphenyl)cyclopentane-1-carboxylic acid
CID 117429684
(2,3-dihydroxyphenyl)-(2,3,4,5,6-pentahydroxyphenyl)methanone;(2,6-dihydroxyphenyl)-(2,3,4,5,6-pentahydroxyphenyl)methanone;(2,3,4,6-tetrahydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone;(2,3,4,6-tetrahydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone;(2,3,5,6-tetrahydroxyphenyl)-(2,3,4-trihydroxyphenyl)methanone;(2,3,5,6-tetrahydroxyphenyl)-(2,3,6-trihydroxyphenyl)methanone
CID 161375708
1-(2-chloro-5-fluoro-4-hydroxyphenyl)ethanone
CID 171003348

Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-2,3,4-trihydroxyphenyl)methanone?
The IUPAC name of bis(6-chloro-2,3,4-trihydroxyphenyl)methanone (CID 175049716) is bis(6-chloro-2,3,4-trihydroxyphenyl)methanone.
What is the SMILES notation for bis(6-chloro-2,3,4-trihydroxyphenyl)methanone?
The canonical SMILES for bis(6-chloro-2,3,4-trihydroxyphenyl)methanone is O=C(c1c(Cl)cc(O)c(O)c1O)c1c(Cl)cc(O)c(O)c1O.
What is the InChIKey of bis(6-chloro-2,3,4-trihydroxyphenyl)methanone?
The InChIKey is ZHTLZKWKBMKGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2O7/c14-3-1-5(16)9(18)12(21)7(3)11(20)8-4(15)2-6(17)10(19)13(8)22/h1-2,16-19,21-22H.
What are the key properties of bis(6-chloro-2,3,4-trihydroxyphenyl)methanone?
bis(6-chloro-2,3,4-trihydroxyphenyl)methanone has a molecular weight of 347.11 g/mol, XLogP of 2.46, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-chloro-2,3,4-trihydroxyphenyl)methanone is sourced from PubChem (CID 175049716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).