3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid

C6H3BrCl3NO3S — CID 165456015

IUPAC3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid
SMILESO=C(c1cc(Br)c(S(=O)O)[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3BrCl3NO3S/c7-2-1-3(4(12)6(8,9)10)11-5(2)15(13)14/h1,11H,(H,13,14)
InChIKeySDJPRGIKOGHQCX-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.91
Rot. Bonds2

About 3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid

3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid (PubChem CID 165456015) has the molecular formula C6H3BrCl3NO3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid.

Molecular Properties

Compound Name3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid
PubChem CID165456015
Molecular FormulaC6H3BrCl3NO3S
Molecular Weight355.42 g/mol
Exact Mass352.81
IUPAC Name3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid
SMILESO=C(c1cc(Br)c(S(=O)O)[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3BrCl3NO3S/c7-2-1-3(4(12)6(8,9)10)11-5(2)15(13)14/h1,11H,(H,13,14)
InChIKeySDJPRGIKOGHQCX-UHFFFAOYSA-N
XLogP2.91
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid?
The IUPAC name of 3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid (CID 165456015) is 3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid.
What is the SMILES notation for 3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid?
The canonical SMILES for 3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid is O=C(c1cc(Br)c(S(=O)O)[nH]1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid?
The InChIKey is SDJPRGIKOGHQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrCl3NO3S/c7-2-1-3(4(12)6(8,9)10)11-5(2)15(13)14/h1,11H,(H,13,14).
What are the key properties of 3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid?
3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid has a molecular weight of 355.42 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2,2-trichloroacetyl)-1H-pyrrole-2-sulfinic acid is sourced from PubChem (CID 165456015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).