3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid

C12H14O5S — CID 62383061

IUPAC3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid
SMILESC=CC(C)S(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H14O5S/c1-4-8(2)18(15,16)11-7-9(12(13)14)5-6-10(11)17-3/h4-8H,1H2,2-3H3,(H,13,14)
InChIKeyKEJTWJDEZJXWFA-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.74
Rot. Bonds5

About 3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid

3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid (PubChem CID 62383061) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid
PubChem CID62383061
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid
SMILESC=CC(C)S(=O)(=O)c1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H14O5S/c1-4-8(2)18(15,16)11-7-9(12(13)14)5-6-10(11)17-3/h4-8H,1H2,2-3H3,(H,13,14)
InChIKeyKEJTWJDEZJXWFA-UHFFFAOYSA-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-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid
CID 62901964
3-[2-hydroxypropyl(methyl)sulfamoyl]-4-methoxybenzoic acid
CID 62335009
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
4-methoxy-3-(2-propan-2-yloxyethylsulfonyl)benzoic acid
CID 61485281
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
3-(2-hydroxyethylsulfonyl)-4-methoxybenzoic acid
CID 43140684
3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
CID 43323257
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methoxybenzoic acid
CID 66091999
4-methoxy-3-pentylsulfonylbenzoic acid
CID 43323245
4-methoxy-3-(3-methoxy-3-methylbutyl)sulfonylbenzoic acid
CID 103034367
3,4-dimethoxybenzoic acid;methanol
CID 144580050

Frequently Asked Questions

What is the IUPAC name of 3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid?
The IUPAC name of 3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid (CID 62383061) is 3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid.
What is the SMILES notation for 3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid?
The canonical SMILES for 3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid is C=CC(C)S(=O)(=O)c1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid?
The InChIKey is KEJTWJDEZJXWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-4-8(2)18(15,16)11-7-9(12(13)14)5-6-10(11)17-3/h4-8H,1H2,2-3H3,(H,13,14).
What are the key properties of 3-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid?
3-but-3-en-2-ylsulfonyl-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-but-3-en-2-ylsulfonyl-4-methoxybenzoic acid is sourced from PubChem (CID 62383061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).