1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid

C12H15BrO3S — CID 88841078

IUPAC1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid
SMILESC=CC(CC)C(c1cccc(Br)c1)S(=O)(=O)O
InChIInChI=1S/C12H15BrO3S/c1-3-9(4-2)12(17(14,15)16)10-6-5-7-11(13)8-10/h3,5-9,12H,1,4H2,2H3,(H,14,15,16)
InChIKeyCNXFXGWEMMSAQT-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.59
Rot. Bonds5

About 1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid

1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid (PubChem CID 88841078) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid
PubChem CID88841078
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid
SMILESC=CC(CC)C(c1cccc(Br)c1)S(=O)(=O)O
InChIInChI=1S/C12H15BrO3S/c1-3-9(4-2)12(17(14,15)16)10-6-5-7-11(13)8-10/h3,5-9,12H,1,4H2,2H3,(H,14,15,16)
InChIKeyCNXFXGWEMMSAQT-UHFFFAOYSA-N
XLogP3.59
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid?
The IUPAC name of 1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid (CID 88841078) is 1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid.
What is the SMILES notation for 1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid?
The canonical SMILES for 1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid is C=CC(CC)C(c1cccc(Br)c1)S(=O)(=O)O.
What is the InChIKey of 1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid?
The InChIKey is CNXFXGWEMMSAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-3-9(4-2)12(17(14,15)16)10-6-5-7-11(13)8-10/h3,5-9,12H,1,4H2,2H3,(H,14,15,16).
What are the key properties of 1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid?
1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid has a molecular weight of 319.22 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid is sourced from PubChem (CID 88841078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).