1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid

C11H12FNO4S2 — CID 166290450

IUPAC1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CN(S(=O)(=O)c2ccc(F)s2)C1
InChIInChI=1S/C11H12FNO4S2/c1-2-5-11(10(14)15)6-13(7-11)19(16,17)9-4-3-8(12)18-9/h2-4H,1,5-7H2,(H,14,15)
InChIKeyUJTNKPNXRDGKJY-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.54
Rot. Bonds5

About 1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid

1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid (PubChem CID 166290450) has the molecular formula C11H12FNO4S2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid
PubChem CID166290450
Molecular FormulaC11H12FNO4S2
Molecular Weight305.35 g/mol
Exact Mass305.02
IUPAC Name1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid
SMILESC=CCC1(C(=O)O)CN(S(=O)(=O)c2ccc(F)s2)C1
InChIInChI=1S/C11H12FNO4S2/c1-2-5-11(10(14)15)6-13(7-11)19(16,17)9-4-3-8(12)18-9/h2-4H,1,5-7H2,(H,14,15)
InChIKeyUJTNKPNXRDGKJY-UHFFFAOYSA-N
XLogP1.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid?
The IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid (CID 166290450) is 1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid?
The canonical SMILES for 1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid is C=CCC1(C(=O)O)CN(S(=O)(=O)c2ccc(F)s2)C1.
What is the InChIKey of 1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid?
The InChIKey is UJTNKPNXRDGKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4S2/c1-2-5-11(10(14)15)6-13(7-11)19(16,17)9-4-3-8(12)18-9/h2-4H,1,5-7H2,(H,14,15).
What are the key properties of 1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid?
1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorothiophen-2-yl)sulfonyl-3-prop-2-enylazetidine-3-carboxylic acid is sourced from PubChem (CID 166290450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).