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

C11H9ClN2O5S — CID 107090475

IUPAC2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)no1
InChIInChI=1S/C11H9ClN2O5S/c1-6-13-10(14-19-6)5-20(17,18)7-2-3-8(11(15)16)9(12)4-7/h2-4H,5H2,1H3,(H,15,16)
InChIKeyBHZUOESSCDILTH-UHFFFAOYSA-N
MW316.72 g/mol
LogP1.70
Rot. Bonds4

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

2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid (PubChem CID 107090475) has the molecular formula C11H9ClN2O5S and a molecular weight of 316.72 g/mol. Its IUPAC name is 2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
PubChem CID107090475
Molecular FormulaC11H9ClN2O5S
Molecular Weight316.72 g/mol
Exact Mass315.99
IUPAC Name2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
SMILESCc1nc(CS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)no1
InChIInChI=1S/C11H9ClN2O5S/c1-6-13-10(14-19-6)5-20(17,18)7-2-3-8(11(15)16)9(12)4-7/h2-4H,5H2,1H3,(H,15,16)
InChIKeyBHZUOESSCDILTH-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

2-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 107090502
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467
2-chloro-4-[(3-methyl-2-pyridinyl)methylsulfonyl]benzoic acid
CID 107090572
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
CID 43323811
2-chloro-4-(3-methylsulfonylpropylsulfonyl)benzoic acid
CID 107090485
2-chloro-4-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090466
2-chloro-4-(3,3-dimethylbutylsulfonyl)benzoic acid
CID 107090395
2-chloro-4-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 107090478
4-[(5-bromo-2-pyridinyl)methylsulfonyl]-2-chlorobenzoic acid
CID 107090547
2-chloro-4-[(4-methylmorpholin-2-yl)methylsulfonyl]benzoic acid
CID 107090402
2-chloro-4-(2,2-difluoroethylsulfonyl)benzoic acid
CID 107090533

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid (CID 107090475) is 2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid is Cc1nc(CS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)no1.
What is the InChIKey of 2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
The InChIKey is BHZUOESSCDILTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O5S/c1-6-13-10(14-19-6)5-20(17,18)7-2-3-8(11(15)16)9(12)4-7/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid?
2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-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 2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 107090475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).