2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid

C15H17NO7S — CID 15934717

IUPAC2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid
SMILESCCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1C(=O)OCC(=O)O
InChIInChI=1S/C15H17NO7S/c1-3-11-13(15(20)23-8-12(17)18)16(14(11)19)24(21,22)10-6-4-9(2)5-7-10/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)
InChIKeyFJUAITMXDTYKCB-UHFFFAOYSA-N
MW355.37 g/mol
LogP0.55
Rot. Bonds6

About 2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid

2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid (PubChem CID 15934717) has the molecular formula C15H17NO7S and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid
PubChem CID15934717
Molecular FormulaC15H17NO7S
Molecular Weight355.37 g/mol
Exact Mass355.07
IUPAC Name2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid
SMILESCCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1C(=O)OCC(=O)O
InChIInChI=1S/C15H17NO7S/c1-3-11-13(15(20)23-8-12(17)18)16(14(11)19)24(21,22)10-6-4-9(2)5-7-10/h4-7,11,13H,3,8H2,1-2H3,(H,17,18)
InChIKeyFJUAITMXDTYKCB-UHFFFAOYSA-N
XLogP0.55
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid?
The IUPAC name of 2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid (CID 15934717) is 2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid.
What is the SMILES notation for 2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid?
The canonical SMILES for 2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid is CCC1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C1C(=O)OCC(=O)O.
What is the InChIKey of 2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid?
The InChIKey is FJUAITMXDTYKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO7S/c1-3-11-13(15(20)23-8-12(17)18)16(14(11)19)24(21,22)10-6-4-9(2)5-7-10/h4-7,11,13H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid?
2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid has a molecular weight of 355.37 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethyl-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carbonyl]oxyacetic acid is sourced from PubChem (CID 15934717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).