3-but-3-enylsulfonyl-4,5-difluorobenzoic acid

C11H10F2O4S — CID 105116614

IUPAC3-but-3-enylsulfonyl-4,5-difluorobenzoic acid
SMILESC=CCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H10F2O4S/c1-2-3-4-18(16,17)9-6-7(11(14)15)5-8(12)10(9)13/h2,5-6H,1,3-4H2,(H,14,15)
InChIKeyOWMUUQFNWCSADX-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.01
Rot. Bonds5

About 3-but-3-enylsulfonyl-4,5-difluorobenzoic acid

3-but-3-enylsulfonyl-4,5-difluorobenzoic acid (PubChem CID 105116614) has the molecular formula C11H10F2O4S and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-but-3-enylsulfonyl-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name3-but-3-enylsulfonyl-4,5-difluorobenzoic acid
PubChem CID105116614
Molecular FormulaC11H10F2O4S
Molecular Weight276.26 g/mol
Exact Mass276.03
IUPAC Name3-but-3-enylsulfonyl-4,5-difluorobenzoic acid
SMILESC=CCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H10F2O4S/c1-2-3-4-18(16,17)9-6-7(11(14)15)5-8(12)10(9)13/h2,5-6H,1,3-4H2,(H,14,15)
InChIKeyOWMUUQFNWCSADX-UHFFFAOYSA-N
XLogP2.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.01
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

3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 105116126
3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid
CID 105116549
3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid
CID 105116544
3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
CID 105116158
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3,4-difluoro-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 105116103
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid
CID 105116189
3-(2-bromoprop-2-enylsulfamoyl)-4,5-difluorobenzoic acid
CID 105115653
3,5-difluoro-4-prop-2-enylbenzoic acid
CID 13075320
3,4-difluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 105116687

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enylsulfonyl-4,5-difluorobenzoic acid?
The IUPAC name of 3-but-3-enylsulfonyl-4,5-difluorobenzoic acid (CID 105116614) is 3-but-3-enylsulfonyl-4,5-difluorobenzoic acid.
What is the SMILES notation for 3-but-3-enylsulfonyl-4,5-difluorobenzoic acid?
The canonical SMILES for 3-but-3-enylsulfonyl-4,5-difluorobenzoic acid is C=CCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3-but-3-enylsulfonyl-4,5-difluorobenzoic acid?
The InChIKey is OWMUUQFNWCSADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O4S/c1-2-3-4-18(16,17)9-6-7(11(14)15)5-8(12)10(9)13/h2,5-6H,1,3-4H2,(H,14,15).
What are the key properties of 3-but-3-enylsulfonyl-4,5-difluorobenzoic acid?
3-but-3-enylsulfonyl-4,5-difluorobenzoic acid has a molecular weight of 276.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enylsulfonyl-4,5-difluorobenzoic acid is sourced from PubChem (CID 105116614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).