3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid

C11H8F2N2O5S — CID 105116065

IUPAC3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2cc(C(=O)O)cc(F)c2F)no1
InChIInChI=1S/C11H8F2N2O5S/c1-5-14-9(15-20-5)4-21(18,19)8-3-6(11(16)17)2-7(12)10(8)13/h2-3H,4H2,1H3,(H,16,17)
InChIKeyUHORBAIEODYOLX-UHFFFAOYSA-N
MW318.26 g/mol
LogP1.33
Rot. Bonds4

About 3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid

3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid (PubChem CID 105116065) has the molecular formula C11H8F2N2O5S and a molecular weight of 318.26 g/mol. Its IUPAC name is 3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
PubChem CID105116065
Molecular FormulaC11H8F2N2O5S
Molecular Weight318.26 g/mol
Exact Mass318.01
IUPAC Name3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2cc(C(=O)O)cc(F)c2F)no1
InChIInChI=1S/C11H8F2N2O5S/c1-5-14-9(15-20-5)4-21(18,19)8-3-6(11(16)17)2-7(12)10(8)13/h2-3H,4H2,1H3,(H,16,17)
InChIKeyUHORBAIEODYOLX-UHFFFAOYSA-N
XLogP1.33
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-difluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 105116687
3,4-difluoro-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 105116103
3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323643
2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 107090475
3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
CID 105116158
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
CID 106394852
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323646
3-but-3-enylsulfonyl-4,5-difluorobenzoic acid
CID 105116614
3,4-difluoro-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 105116126
3-[(2-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazole-5-carboxylic acid
CID 53213816

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid (CID 105116065) is 3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid is Cc1nc(CS(=O)(=O)c2cc(C(=O)O)cc(F)c2F)no1.
What is the InChIKey of 3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
The InChIKey is UHORBAIEODYOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O5S/c1-5-14-9(15-20-5)4-21(18,19)8-3-6(11(16)17)2-7(12)10(8)13/h2-3H,4H2,1H3,(H,16,17).
What are the key properties of 3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid has a molecular weight of 318.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 105116065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).