1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid

C11H13NO4S — CID 4187683

IUPAC1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC2C(=O)O)cc1
InChIInChI=1S/C11H13NO4S/c1-8-2-4-9(5-3-8)17(15,16)12-7-6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKeyPCZMDMOEFYSSGY-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.84
Rot. Bonds3

About 1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid

1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid (PubChem CID 4187683) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid
PubChem CID4187683
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC2C(=O)O)cc1
InChIInChI=1S/C11H13NO4S/c1-8-2-4-9(5-3-8)17(15,16)12-7-6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChIKeyPCZMDMOEFYSSGY-UHFFFAOYSA-N
XLogP0.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid (CID 4187683) is 1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC2C(=O)O)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid?
The InChIKey is PCZMDMOEFYSSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8-2-4-9(5-3-8)17(15,16)12-7-6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14).
What are the key properties of 1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid?
1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid has a molecular weight of 255.29 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylazetidine-2-carboxylic acid is sourced from PubChem (CID 4187683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).