4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid

C10H9Cl3O4 — CID 175435134

IUPAC4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid
SMILESC=Cc1ccc(O)c(O)c1.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H8O2.C2HCl3O2/c1-2-6-3-4-7(9)8(10)5-6;3-2(4,5)1(6)7/h2-5,9-10H,1H2;(H,6,7)
InChIKeyDUEBVVCKVDLCPO-UHFFFAOYSA-N
MW299.54 g/mol
LogP3.18
Rot. Bonds1

About 4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid

4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid (PubChem CID 175435134) has the molecular formula C10H9Cl3O4 and a molecular weight of 299.54 g/mol. Its IUPAC name is 4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid.

Molecular Properties

Compound Name4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid
PubChem CID175435134
Molecular FormulaC10H9Cl3O4
Molecular Weight299.54 g/mol
Exact Mass297.96
IUPAC Name4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid
SMILESC=Cc1ccc(O)c(O)c1.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H8O2.C2HCl3O2/c1-2-6-3-4-7(9)8(10)5-6;3-2(4,5)1(6)7/h2-5,9-10H,1H2;(H,6,7)
InChIKeyDUEBVVCKVDLCPO-UHFFFAOYSA-N
XLogP3.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
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5-ethenyl-2-(trifluoromethyl)phenol
CID 154471401
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
2-amino-2-(3,4-dihydroxyphenyl)but-3-enoic acid
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4-ethenylphthalic acid
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4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
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CID 158833032

Frequently Asked Questions

What is the IUPAC name of 4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid?
The IUPAC name of 4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid (CID 175435134) is 4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid.
What is the SMILES notation for 4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid?
The canonical SMILES for 4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid is C=Cc1ccc(O)c(O)c1.O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of 4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid?
The InChIKey is DUEBVVCKVDLCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C2HCl3O2/c1-2-6-3-4-7(9)8(10)5-6;3-2(4,5)1(6)7/h2-5,9-10H,1H2;(H,6,7).
What are the key properties of 4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid?
4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid has a molecular weight of 299.54 g/mol, XLogP of 3.18, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylbenzene-1,2-diol;2,2,2-trichloroacetic acid is sourced from PubChem (CID 175435134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).