5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid

C11H11FO4S — CID 55067577

IUPAC5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid
SMILESC=CC(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H11FO4S/c1-3-7(2)17(15,16)8-4-5-10(12)9(6-8)11(13)14/h3-7H,1H2,2H3,(H,13,14)
InChIKeyOPWNDHPVZYIMKO-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.87
Rot. Bonds4

About 5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid

5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid (PubChem CID 55067577) has the molecular formula C11H11FO4S and a molecular weight of 258.27 g/mol. Its IUPAC name is 5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid
PubChem CID55067577
Molecular FormulaC11H11FO4S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid
SMILESC=CC(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H11FO4S/c1-3-7(2)17(15,16)8-4-5-10(12)9(6-8)11(13)14/h3-7H,1H2,2H3,(H,13,14)
InChIKeyOPWNDHPVZYIMKO-UHFFFAOYSA-N
XLogP1.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.87
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-fluoro-5-[1-(methylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43140848
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
2-(4-but-3-en-2-ylsulfonylphenyl)acetic acid
CID 55067623
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
5-[ethyl(2-methylpropyl)sulfamoyl]-2-fluorobenzoic acid
CID 43273627
2-fluoro-5-(4-sulfamoylphenyl)benzoic acid
CID 110453860
2-fluoro-5-[methyl(phosphanylmethyl)sulfamoyl]benzoic acid
CID 155444287
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947
5-(2-cyclopropylpropylsulfamoyl)-2-fluorobenzoic acid
CID 115591315
5-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65253042
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
2-fluoro-5-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 104654829

Frequently Asked Questions

What is the IUPAC name of 5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid (CID 55067577) is 5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid is C=CC(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid?
The InChIKey is OPWNDHPVZYIMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO4S/c1-3-7(2)17(15,16)8-4-5-10(12)9(6-8)11(13)14/h3-7H,1H2,2H3,(H,13,14).
What are the key properties of 5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid?
5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid has a molecular weight of 258.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-2-ylsulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 55067577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).