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

C12H10FNO5S — CID 43323646

IUPAC4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)no1
InChIInChI=1S/C12H10FNO5S/c1-7-4-9(14-19-7)6-20(17,18)11-5-8(12(15)16)2-3-10(11)13/h2-5H,6H2,1H3,(H,15,16)
InChIKeyBHFSSGVMCBDNCM-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.79
Rot. Bonds4

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

4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid (PubChem CID 43323646) has the molecular formula C12H10FNO5S and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
PubChem CID43323646
Molecular FormulaC12H10FNO5S
Molecular Weight299.28 g/mol
Exact Mass299.03
IUPAC Name4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)no1
InChIInChI=1S/C12H10FNO5S/c1-7-4-9(14-19-7)6-20(17,18)11-5-8(12(15)16)2-3-10(11)13/h2-5H,6H2,1H3,(H,15,16)
InChIKeyBHFSSGVMCBDNCM-UHFFFAOYSA-N
XLogP1.79
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323643
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid
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4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
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4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
CID 102881270
5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323078
3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 62127980
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]acetic acid
CID 28787877
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 116521915
4-[(5-methyl-1,2-oxazol-3-yl)methoxy]-3-(trifluoromethyl)benzoic acid
CID 63320749
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid (CID 43323646) is 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid is Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2F)no1.
What is the InChIKey of 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid?
The InChIKey is BHFSSGVMCBDNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO5S/c1-7-4-9(14-19-7)6-20(17,18)11-5-8(12(15)16)2-3-10(11)13/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid?
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid has a molecular weight of 299.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).