2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid

C12H14O4S — CID 55067623

IUPAC2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid
SMILESC=CC(C)S(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H14O4S/c1-3-9(2)17(15,16)11-6-4-10(5-7-11)8-12(13)14/h3-7,9H,1,8H2,2H3,(H,13,14)
InChIKeyZIDXSGUVESJQBZ-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.66
Rot. Bonds5

About 2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid

2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid (PubChem CID 55067623) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid
PubChem CID55067623
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid
SMILESC=CC(C)S(=O)(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H14O4S/c1-3-9(2)17(15,16)11-6-4-10(5-7-11)8-12(13)14/h3-7,9H,1,8H2,2H3,(H,13,14)
InChIKeyZIDXSGUVESJQBZ-UHFFFAOYSA-N
XLogP1.66
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]acetic acid
CID 43440466
2-(4-sulfophenyl)acetic acid
CID 5205069
2-[4-(3-methylbutylsulfonyl)phenyl]acetic acid
CID 43440376
2-[4-(4-sulfophenyl)phenyl]acetic acid
CID 58150649
5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid
CID 55067577
2-[4-(1-aminoprop-2-enyl)phenyl]acetic acid
CID 55273244
2-[4-(2,3-dimethylbutylsulfamoyl)phenyl]acetic acid
CID 64568245
2-[4-(2-ethylbutylsulfonyl)phenyl]acetic acid
CID 82926769
2-[4-[ethyl(2-methylpropyl)sulfamoyl]phenyl]acetic acid
CID 43440509
2-[4-(2-methylbutylsulfamoyl)phenyl]acetic acid
CID 62694334
2-[4-[[1-(methylamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]acetic acid
CID 61464585
2-[4-(1-hydroxyethyl)phenyl]acetic acid
CID 71406306

Frequently Asked Questions

What is the IUPAC name of 2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid?
The IUPAC name of 2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid (CID 55067623) is 2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid is C=CC(C)S(=O)(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid?
The InChIKey is ZIDXSGUVESJQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-3-9(2)17(15,16)11-6-4-10(5-7-11)8-12(13)14/h3-7,9H,1,8H2,2H3,(H,13,14).
What are the key properties of 2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid?
2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid has a molecular weight of 254.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid is sourced from PubChem (CID 55067623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).