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

C12H12N2O5S — CID 43323469

IUPAC4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
SMILESCc1nnc(CS(=O)(=O)c2cc(C(=O)O)ccc2C)o1
InChIInChI=1S/C12H12N2O5S/c1-7-3-4-9(12(15)16)5-10(7)20(17,18)6-11-14-13-8(2)19-11/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyBFQXJJLGHAMBFF-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.36
Rot. Bonds4

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

4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid (PubChem CID 43323469) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
PubChem CID43323469
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
SMILESCc1nnc(CS(=O)(=O)c2cc(C(=O)O)ccc2C)o1
InChIInChI=1S/C12H12N2O5S/c1-7-3-4-9(12(15)16)5-10(7)20(17,18)6-11-14-13-8(2)19-11/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyBFQXJJLGHAMBFF-UHFFFAOYSA-N
XLogP1.36
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 43323746
3,4-difluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 105116687
2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 81444629
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]-4-methylbenzoic acid
CID 43524935
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
3-[(4-bromophenyl)methylsulfonyl]-4-methylbenzoic acid
CID 43140792
3-(2-bromoprop-2-enylsulfonyl)-4-methylbenzoic acid
CID 60873963
4-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]benzoic acid
CID 43323466
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 8762046
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809
4-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 43323643
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8694170

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid (CID 43323469) is 4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid is Cc1nnc(CS(=O)(=O)c2cc(C(=O)O)ccc2C)o1.
What is the InChIKey of 4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid?
The InChIKey is BFQXJJLGHAMBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-7-3-4-9(12(15)16)5-10(7)20(17,18)6-11-14-13-8(2)19-11/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid?
4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid has a molecular weight of 296.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).