2-(1-propylsulfonylazetidin-3-yl)acetic acid

C8H15NO4S — CID 64617227

IUPAC2-(1-propylsulfonylazetidin-3-yl)acetic acid
SMILESCCCS(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C8H15NO4S/c1-2-3-14(12,13)9-5-7(6-9)4-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyKLIOHCRSJVVBRW-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.13
Rot. Bonds5

About 2-(1-propylsulfonylazetidin-3-yl)acetic acid

2-(1-propylsulfonylazetidin-3-yl)acetic acid (PubChem CID 64617227) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(1-propylsulfonylazetidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-propylsulfonylazetidin-3-yl)acetic acid
PubChem CID64617227
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-(1-propylsulfonylazetidin-3-yl)acetic acid
SMILESCCCS(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C8H15NO4S/c1-2-3-14(12,13)9-5-7(6-9)4-8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKeyKLIOHCRSJVVBRW-UHFFFAOYSA-N
XLogP0.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propylsulfonylazetidin-3-yl)acetic acid?
The IUPAC name of 2-(1-propylsulfonylazetidin-3-yl)acetic acid (CID 64617227) is 2-(1-propylsulfonylazetidin-3-yl)acetic acid.
What is the SMILES notation for 2-(1-propylsulfonylazetidin-3-yl)acetic acid?
The canonical SMILES for 2-(1-propylsulfonylazetidin-3-yl)acetic acid is CCCS(=O)(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-(1-propylsulfonylazetidin-3-yl)acetic acid?
The InChIKey is KLIOHCRSJVVBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-2-3-14(12,13)9-5-7(6-9)4-8(10)11/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-(1-propylsulfonylazetidin-3-yl)acetic acid?
2-(1-propylsulfonylazetidin-3-yl)acetic acid has a molecular weight of 221.28 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propylsulfonylazetidin-3-yl)acetic acid is sourced from PubChem (CID 64617227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).