benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride

C18H9ClO10 — CID 87560099

IUPACbenzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H3ClO4.C9H6O6/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyDSRVYUGGHRWPEH-UHFFFAOYSA-N
MW420.71 g/mol
LogP2.16
Rot. Bonds4

About benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride

benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride (PubChem CID 87560099) has the molecular formula C18H9ClO10 and a molecular weight of 420.71 g/mol. Its IUPAC name is benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride.

Molecular Properties

Compound Namebenzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride
PubChem CID87560099
Molecular FormulaC18H9ClO10
Molecular Weight420.71 g/mol
Exact Mass419.99
IUPAC Namebenzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H3ClO4.C9H6O6/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyDSRVYUGGHRWPEH-UHFFFAOYSA-N
XLogP2.16
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.71
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid
CID 101232530
4-[(1,3-dioxo-2-benzofuran-5-yl)-dimethylsilyl]benzoic acid
CID 20584029
azane;diacetyl(diamino)azanium;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 88694929
potassium bis(1,3-dioxo-2-benzofuran-5-carboxylate)
CID 59303424
biphenylene-2,7-dicarbonyl chloride
CID 59041868
butane-1,1-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 175439389
2-benzofuran-1,3-dione;1,3-dioxo-2-benzofuran-5-carboxylic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 88695752
3-[(1,3-dioxo-2-benzofuran-5-carbonyl)amino]-5-[(1-methylidene-3-oxo-2-benzofuran-5-carbonyl)amino]benzoic acid
CID 161125101
2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid
CID 170852170
4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenoxy]benzoic acid
CID 142735073

Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The IUPAC name of benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride (CID 87560099) is benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride.
What is the SMILES notation for benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The canonical SMILES for benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride is O=C(Cl)c1ccc2c(c1)C(=O)OC2=O.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride?
The InChIKey is DSRVYUGGHRWPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClO4.C9H6O6/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H;1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride?
benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride has a molecular weight of 420.71 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-tricarboxylic acid;1,3-dioxo-2-benzofuran-5-carbonyl chloride is sourced from PubChem (CID 87560099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).