3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid

C12H10F2O4S — CID 105116544

IUPAC3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid
SMILESCC#CCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H10F2O4S/c1-2-3-4-5-19(17,18)10-7-8(12(15)16)6-9(13)11(10)14/h6-7H,4-5H2,1H3,(H,15,16)
InChIKeyLCYHRZNFHMFLJM-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.85
Rot. Bonds4

About 3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid

3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid (PubChem CID 105116544) has the molecular formula C12H10F2O4S and a molecular weight of 288.27 g/mol. Its IUPAC name is 3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid
PubChem CID105116544
Molecular FormulaC12H10F2O4S
Molecular Weight288.27 g/mol
Exact Mass288.03
IUPAC Name3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid
SMILESCC#CCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H10F2O4S/c1-2-3-4-5-19(17,18)10-7-8(12(15)16)6-9(13)11(10)14/h6-7H,4-5H2,1H3,(H,15,16)
InChIKeyLCYHRZNFHMFLJM-UHFFFAOYSA-N
XLogP1.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
CID 105116158
3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 105116126
3-but-3-enylsulfonyl-4,5-difluorobenzoic acid
CID 105116614
3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid
CID 105116549
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3-butylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 43510452
3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105111550
3,4-difluoro-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 105116103
3,4-difluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 105116687
3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 105116065
3-(cyanosulfamoyl)-4,5-difluorobenzoic acid
CID 105114915

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid?
The IUPAC name of 3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid (CID 105116544) is 3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid.
What is the SMILES notation for 3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid?
The canonical SMILES for 3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid is CC#CCCS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid?
The InChIKey is LCYHRZNFHMFLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O4S/c1-2-3-4-5-19(17,18)10-7-8(12(15)16)6-9(13)11(10)14/h6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid?
3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid has a molecular weight of 288.27 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-pent-3-ynylsulfonylbenzoic acid is sourced from PubChem (CID 105116544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).