3-(2,5-difluorophenyl)sulfonylpropanoic acid

C9H8F2O4S — CID 16774065

IUPAC3-(2,5-difluorophenyl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C9H8F2O4S/c10-6-1-2-7(11)8(5-6)16(14,15)4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKeyLNHQZZCRQDNDOD-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.21
Rot. Bonds4

About 3-(2,5-difluorophenyl)sulfonylpropanoic acid

3-(2,5-difluorophenyl)sulfonylpropanoic acid (PubChem CID 16774065) has the molecular formula C9H8F2O4S and a molecular weight of 250.22 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)sulfonylpropanoic acid
PubChem CID16774065
Molecular FormulaC9H8F2O4S
Molecular Weight250.22 g/mol
Exact Mass250.01
IUPAC Name3-(2,5-difluorophenyl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C9H8F2O4S/c10-6-1-2-7(11)8(5-6)16(14,15)4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKeyLNHQZZCRQDNDOD-UHFFFAOYSA-N
XLogP1.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 174640782
N-(3-aminopropyl)-3-(2,5-difluorophenyl)sulfonyl-N-methylpropanamide
CID 64697008
4-(2,5-difluorophenyl)sulfonylbutan-1-amine
CID 64697007
2-(6-chlorohexylsulfonyl)-1,4-difluorobenzene
CID 62227813
2-[2-[(2,5-difluorophenyl)sulfonylmethylamino]ethoxy]acetic acid
CID 69319429
3-[(2,4-difluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60950172
2-(5-chloro-2-fluorophenyl)sulfonylacetic acid
CID 82481568
2,5-difluorobenzenesulfonic acid;hydrochloride
CID 174777821
5-[(2,5-difluorophenyl)sulfonylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397429
3-amino-2-(2,5-difluorophenyl)sulfonylpropanoic acid
CID 64695884
(E)-3-(2,5-difluorophenyl)sulfonylprop-2-enoic acid
CID 106435734
2-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,4-difluorobenzene
CID 64757512

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)sulfonylpropanoic acid?
The IUPAC name of 3-(2,5-difluorophenyl)sulfonylpropanoic acid (CID 16774065) is 3-(2,5-difluorophenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(2,5-difluorophenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-(2,5-difluorophenyl)sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)sulfonylpropanoic acid?
The InChIKey is LNHQZZCRQDNDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O4S/c10-6-1-2-7(11)8(5-6)16(14,15)4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 3-(2,5-difluorophenyl)sulfonylpropanoic acid?
3-(2,5-difluorophenyl)sulfonylpropanoic acid has a molecular weight of 250.22 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)sulfonylpropanoic acid is sourced from PubChem (CID 16774065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).