2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid

C12H13Cl2NO5S — CID 102657796

IUPAC2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C12H13Cl2NO5S/c1-12(20-5-11(16)17)6-15(7-12)21(18,19)10-3-8(13)2-9(14)4-10/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyUURIJALGMIDLAZ-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.86
Rot. Bonds5

About 2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657796) has the molecular formula C12H13Cl2NO5S and a molecular weight of 354.21 g/mol. Its IUPAC name is 2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657796
Molecular FormulaC12H13Cl2NO5S
Molecular Weight354.21 g/mol
Exact Mass352.99
IUPAC Name2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C12H13Cl2NO5S/c1-12(20-5-11(16)17)6-15(7-12)21(18,19)10-3-8(13)2-9(14)4-10/h2-4H,5-7H2,1H3,(H,16,17)
InChIKeyUURIJALGMIDLAZ-UHFFFAOYSA-N
XLogP1.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid (CID 102657796) is 2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is UURIJALGMIDLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO5S/c1-12(20-5-11(16)17)6-15(7-12)21(18,19)10-3-8(13)2-9(14)4-10/h2-4H,5-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 354.21 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).