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

C11H9ClN2O5S — CID 43323746

IUPAC4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
SMILESCc1nnc(CS(=O)(=O)c2cc(C(=O)O)ccc2Cl)o1
InChIInChI=1S/C11H9ClN2O5S/c1-6-13-14-10(19-6)5-20(17,18)9-4-7(11(15)16)2-3-8(9)12/h2-4H,5H2,1H3,(H,15,16)
InChIKeyMNBKPWGUMBMCMS-UHFFFAOYSA-N
MW316.72 g/mol
LogP1.70
Rot. Bonds4

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

4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid (PubChem CID 43323746) has the molecular formula C11H9ClN2O5S and a molecular weight of 316.72 g/mol. Its IUPAC name is 4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
PubChem CID43323746
Molecular FormulaC11H9ClN2O5S
Molecular Weight316.72 g/mol
Exact Mass315.99
IUPAC Name4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
SMILESCc1nnc(CS(=O)(=O)c2cc(C(=O)O)ccc2Cl)o1
InChIInChI=1S/C11H9ClN2O5S/c1-6-13-14-10(19-6)5-20(17,18)9-4-7(11(15)16)2-3-8(9)12/h2-4H,5H2,1H3,(H,15,16)
InChIKeyMNBKPWGUMBMCMS-UHFFFAOYSA-N
XLogP1.70
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 43323469
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
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
4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
CID 43323774
4-chloro-3-[(2-methyltetrazol-5-yl)methylsulfonyl]benzoic acid
CID 107044224
4-chloro-3-[(5-chlorothiophen-2-yl)methylsulfonyl]benzoic acid
CID 43323782
4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
CID 43323776
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid
CID 43323756

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid (CID 43323746) is 4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid is Cc1nnc(CS(=O)(=O)c2cc(C(=O)O)ccc2Cl)o1.
What is the InChIKey of 4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid?
The InChIKey is MNBKPWGUMBMCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O5S/c1-6-13-14-10(19-6)5-20(17,18)9-4-7(11(15)16)2-3-8(9)12/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid?
4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid has a molecular weight of 316.72 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 43323746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).