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

C9H17NO4S — CID 64616823

IUPAC2-(1-butylsulfonylazetidin-3-yl)acetic acid
SMILESCCCCS(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-2-3-4-15(13,14)10-6-8(7-10)5-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyRDLJDZGAVLXBMA-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.52
Rot. Bonds6

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

2-(1-butylsulfonylazetidin-3-yl)acetic acid (PubChem CID 64616823) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-(1-butylsulfonylazetidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-butylsulfonylazetidin-3-yl)acetic acid
PubChem CID64616823
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name2-(1-butylsulfonylazetidin-3-yl)acetic acid
SMILESCCCCS(=O)(=O)N1CC(CC(=O)O)C1
InChIInChI=1S/C9H17NO4S/c1-2-3-4-15(13,14)10-6-8(7-10)5-9(11)12/h8H,2-7H2,1H3,(H,11,12)
InChIKeyRDLJDZGAVLXBMA-UHFFFAOYSA-N
XLogP0.52
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butylsulfonylazetidin-3-yl)acetic acid?
The IUPAC name of 2-(1-butylsulfonylazetidin-3-yl)acetic acid (CID 64616823) is 2-(1-butylsulfonylazetidin-3-yl)acetic acid.
What is the SMILES notation for 2-(1-butylsulfonylazetidin-3-yl)acetic acid?
The canonical SMILES for 2-(1-butylsulfonylazetidin-3-yl)acetic acid is CCCCS(=O)(=O)N1CC(CC(=O)O)C1.
What is the InChIKey of 2-(1-butylsulfonylazetidin-3-yl)acetic acid?
The InChIKey is RDLJDZGAVLXBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-2-3-4-15(13,14)10-6-8(7-10)5-9(11)12/h8H,2-7H2,1H3,(H,11,12).
What are the key properties of 2-(1-butylsulfonylazetidin-3-yl)acetic acid?
2-(1-butylsulfonylazetidin-3-yl)acetic acid has a molecular weight of 235.30 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylsulfonylazetidin-3-yl)acetic acid is sourced from PubChem (CID 64616823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).