3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid

C12H14O5S — CID 43323257

IUPAC3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
SMILESC/C=C/CS(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H14O5S/c1-3-4-7-18(15,16)11-8-9(12(13)14)5-6-10(11)17-2/h3-6,8H,7H2,1-2H3,(H,13,14)/b4-3+
InChIKeyRAMNPLSUNUVQEK-ONEGZZNKSA-N
MW270.31 g/mol
LogP1.74
Rot. Bonds5

About 3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid

3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid (PubChem CID 43323257) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
PubChem CID43323257
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
SMILESC/C=C/CS(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H14O5S/c1-3-4-7-18(15,16)11-8-9(12(13)14)5-6-10(11)17-2/h3-6,8H,7H2,1-2H3,(H,13,14)/b4-3+
InChIKeyRAMNPLSUNUVQEK-ONEGZZNKSA-N
XLogP1.74
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415
3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid
CID 43140684
4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103034367
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245
1-[(E)-but-2-enyl]sulfonyl-2-methoxybenzene
CID 13153174
3-[3-(ethylamino)-3-oxopropyl]sulfonyl-4-methoxybenzoic acid
CID 62326438
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
CID 61485281
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid
CID 62383061
4-methoxy-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82858201
3-[2-hydroxypropyl(methyl)sulfamoyl]-4-methoxybenzoic acid
CID 62335009

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid?
The IUPAC name of 3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid (CID 43323257) is 3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid?
The canonical SMILES for 3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid is C/C=C/CS(=O)(=O)c1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid?
The InChIKey is RAMNPLSUNUVQEK-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14O5S/c1-3-4-7-18(15,16)11-8-9(12(13)14)5-6-10(11)17-2/h3-6,8H,7H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of 3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid?
3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid has a molecular weight of 270.31 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid is sourced from PubChem (CID 43323257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).