2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid

C10H7ClN2O5S — CID 43323811

IUPAC2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2ncon2)ccc1Cl
InChIInChI=1S/C10H7ClN2O5S/c11-8-2-1-6(3-7(8)10(14)15)19(16,17)4-9-12-5-18-13-9/h1-3,5H,4H2,(H,14,15)
InChIKeyDHTUFRZIMMNSIY-UHFFFAOYSA-N
MW302.70 g/mol
LogP1.40
Rot. Bonds4

About 2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid

2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid (PubChem CID 43323811) has the molecular formula C10H7ClN2O5S and a molecular weight of 302.70 g/mol. Its IUPAC name is 2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
PubChem CID43323811
Molecular FormulaC10H7ClN2O5S
Molecular Weight302.70 g/mol
Exact Mass301.98
IUPAC Name2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Cc2ncon2)ccc1Cl
InChIInChI=1S/C10H7ClN2O5S/c11-8-2-1-6(3-7(8)10(14)15)19(16,17)4-9-12-5-18-13-9/h1-3,5H,4H2,(H,14,15)
InChIKeyDHTUFRZIMMNSIY-UHFFFAOYSA-N
XLogP1.40
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.70
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid
CID 43323578
5-[(4-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323805
2-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 107090475
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090
5-[(3-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323819
2-chloro-5-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfonyl]benzoic acid
CID 43524939
2-chloro-5-(2-methoxyethylsulfonyl)benzoic acid
CID 43141002
2-chloro-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]benzoic acid
CID 107090502
3-chloro-4-(hydroxymethyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106410526
sodium;2-chloro-5-sulfamoylbenzoic acid;hydride
CID 174663116
2-chloro-5-[2-[ethyl(methyl)amino]-2-oxoethyl]sulfonylbenzoic acid
CID 43309828
2-chloro-4-[(4-chlorophenyl)methylsulfonyl]benzoic acid
CID 107090467

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid (CID 43323811) is 2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)Cc2ncon2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid?
The InChIKey is DHTUFRZIMMNSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O5S/c11-8-2-1-6(3-7(8)10(14)15)19(16,17)4-9-12-5-18-13-9/h1-3,5H,4H2,(H,14,15).
What are the key properties of 2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid?
2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid has a molecular weight of 302.70 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1,2,4-oxadiazol-3-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 43323811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).