3-carboxyazetidine-1-sulfinate

C4H6NO4S- — CID 118114290

IUPAC3-carboxyazetidine-1-sulfinate
SMILESO=C(O)C1CN(S(=O)[O-])C1
InChIInChI=1S/C4H7NO4S/c6-4(7)3-1-5(2-3)10(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1
InChIKeyDQNORRBQFFGABE-UHFFFAOYSA-M
MW164.16 g/mol
LogP-1.20
Rot. Bonds2

About 3-carboxyazetidine-1-sulfinate

3-carboxyazetidine-1-sulfinate (PubChem CID 118114290) has the molecular formula C4H6NO4S- and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-carboxyazetidine-1-sulfinate.

Molecular Properties

Compound Name3-carboxyazetidine-1-sulfinate
PubChem CID118114290
Molecular FormulaC4H6NO4S-
Molecular Weight164.16 g/mol
Exact Mass164.00
IUPAC Name3-carboxyazetidine-1-sulfinate
SMILESO=C(O)C1CN(S(=O)[O-])C1
InChIInChI=1S/C4H7NO4S/c6-4(7)3-1-5(2-3)10(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1
InChIKeyDQNORRBQFFGABE-UHFFFAOYSA-M
XLogP-1.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-(Fluorosulfonyl)azetidine-3-carboxylic acid
CID 138991423
1-Sulfamoylazetidine-3-carboxylic acid
CID 114958899
1-Fluoroazetidine-3-carboxylic acid
CID 140774917
1-(Dimethylsulfamoyl)azetidine-3-carboxylic acid
CID 21076143
Azanidacyclobutane-3-carboxylic acid;tungsten
CID 59424734
1-Iodoazetidine-3-carboxylic acid
CID 87097019
1-(Disulfanyl)azetidine-3-carboxylic acid
CID 123734327
1-Sulfanylazetidine-3-carboxylic acid
CID 144567286
3-Methyl-1-sulfanylazetidine-3-carboxylic acid
CID 156338668
1-Methylsulfanylazetidine-3-carboxylic acid
CID 156489574
3-[Azetidin-1-ylsulfonyl(methyl)amino]propanoic acid
CID 65684713
1-Sulfinoazetidine-3-carboxylic acid
CID 118114291

Frequently Asked Questions

What is the IUPAC name of 3-carboxyazetidine-1-sulfinate?
The IUPAC name of 3-carboxyazetidine-1-sulfinate (CID 118114290) is 3-carboxyazetidine-1-sulfinate.
What is the SMILES notation for 3-carboxyazetidine-1-sulfinate?
The canonical SMILES for 3-carboxyazetidine-1-sulfinate is O=C(O)C1CN(S(=O)[O-])C1.
What is the InChIKey of 3-carboxyazetidine-1-sulfinate?
The InChIKey is DQNORRBQFFGABE-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO4S/c6-4(7)3-1-5(2-3)10(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-1.
What are the key properties of 3-carboxyazetidine-1-sulfinate?
3-carboxyazetidine-1-sulfinate has a molecular weight of 164.16 g/mol, XLogP of -1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxyazetidine-1-sulfinate is sourced from PubChem (CID 118114290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).