[(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid

C7H12BNO4S — CID 89369227

IUPAC[(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid
SMILESC=C/C(=C\C=C(/C)B(O)O)S(N)(=O)=O
InChIInChI=1S/C7H12BNO4S/c1-3-7(14(9,12)13)5-4-6(2)8(10)11/h3-5,10-11H,1H2,2H3,(H2,9,12,13)/b6-4+,7-5+
InChIKeyBGLHHABQDCSGTF-YDFGWWAZSA-N
MW217.06 g/mol
LogP-0.70
Rot. Bonds4

About [(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid

[(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid (PubChem CID 89369227) has the molecular formula C7H12BNO4S and a molecular weight of 217.06 g/mol. Its IUPAC name is [(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid.

Molecular Properties

Compound Name[(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid
PubChem CID89369227
Molecular FormulaC7H12BNO4S
Molecular Weight217.06 g/mol
Exact Mass217.06
IUPAC Name[(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid
SMILESC=C/C(=C\C=C(/C)B(O)O)S(N)(=O)=O
InChIInChI=1S/C7H12BNO4S/c1-3-7(14(9,12)13)5-4-6(2)8(10)11/h3-5,10-11H,1H2,2H3,(H2,9,12,13)/b6-4+,7-5+
InChIKeyBGLHHABQDCSGTF-YDFGWWAZSA-N
XLogP-0.70
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-hexa-1,3,5-triene-3-sulfonamide
CID 143985215
[(2Z)-penta-2,4-dien-2-yl]boronic acid
CID 89434988
[(2Z,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]boronic acid
CID 146760706
methanesulfonamide;propan-2-one
CID 158339378
(3E,5Z)-hepta-1,3,5-triene-3-sulfonic acid
CID 142823719
ethenyl-methylidene-oxo-[(3E)-penta-1,3-dien-3-yl]-λ6-sulfane
CID 123200149
ethane;(1E)-3-methyl-1-(methylideneamino)buta-1,3-diene-2-sulfonamide
CID 142166886
but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane
CID 159903560
(3E,5Z)-2-methylhepta-1,3,5-triene-3-sulfonamide
CID 142175169
(2Z)-penta-2,4-diene-2-sulfonic acid
CID 18761983
ethenesulfonic acid;2-methylbuta-1,3-diene
CID 162209988
ethenesulfonamide
CID 520075

Frequently Asked Questions

What is the IUPAC name of [(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid?
The IUPAC name of [(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid (CID 89369227) is [(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid.
What is the SMILES notation for [(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid?
The canonical SMILES for [(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid is C=C/C(=C\C=C(/C)B(O)O)S(N)(=O)=O.
What is the InChIKey of [(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid?
The InChIKey is BGLHHABQDCSGTF-YDFGWWAZSA-N. The full InChI is InChI=1S/C7H12BNO4S/c1-3-7(14(9,12)13)5-4-6(2)8(10)11/h3-5,10-11H,1H2,2H3,(H2,9,12,13)/b6-4+,7-5+.
What are the key properties of [(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid?
[(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid has a molecular weight of 217.06 g/mol, XLogP of -0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-5-sulfamoylhepta-2,4,6-trien-2-yl]boronic acid is sourced from PubChem (CID 89369227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).