3,4,4-tribromobut-3-ene-1-sulfinic acid

C4H5Br3O2S — CID 123977911

IUPAC3,4,4-tribromobut-3-ene-1-sulfinic acid
SMILESO=S(O)CCC(Br)=C(Br)Br
InChIInChI=1S/C4H5Br3O2S/c5-3(4(6)7)1-2-10(8)9/h1-2H2,(H,8,9)
InChIKeyBXHVXYLTIWQXJT-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.95
Rot. Bonds3

About 3,4,4-tribromobut-3-ene-1-sulfinic acid

3,4,4-tribromobut-3-ene-1-sulfinic acid (PubChem CID 123977911) has the molecular formula C4H5Br3O2S and a molecular weight of 356.86 g/mol. Its IUPAC name is 3,4,4-tribromobut-3-ene-1-sulfinic acid.

Molecular Properties

Compound Name3,4,4-tribromobut-3-ene-1-sulfinic acid
PubChem CID123977911
Molecular FormulaC4H5Br3O2S
Molecular Weight356.86 g/mol
Exact Mass353.76
IUPAC Name3,4,4-tribromobut-3-ene-1-sulfinic acid
SMILESO=S(O)CCC(Br)=C(Br)Br
InChIInChI=1S/C4H5Br3O2S/c5-3(4(6)7)1-2-10(8)9/h1-2H2,(H,8,9)
InChIKeyBXHVXYLTIWQXJT-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-tribromobut-3-ene-1-sulfinic acid?
The IUPAC name of 3,4,4-tribromobut-3-ene-1-sulfinic acid (CID 123977911) is 3,4,4-tribromobut-3-ene-1-sulfinic acid.
What is the SMILES notation for 3,4,4-tribromobut-3-ene-1-sulfinic acid?
The canonical SMILES for 3,4,4-tribromobut-3-ene-1-sulfinic acid is O=S(O)CCC(Br)=C(Br)Br.
What is the InChIKey of 3,4,4-tribromobut-3-ene-1-sulfinic acid?
The InChIKey is BXHVXYLTIWQXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Br3O2S/c5-3(4(6)7)1-2-10(8)9/h1-2H2,(H,8,9).
What are the key properties of 3,4,4-tribromobut-3-ene-1-sulfinic acid?
3,4,4-tribromobut-3-ene-1-sulfinic acid has a molecular weight of 356.86 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-tribromobut-3-ene-1-sulfinic acid is sourced from PubChem (CID 123977911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).