benzyl 3-chlorosulfonylazetidine-1-carboxylate

C11H12ClNO4S — CID 54592994

IUPACbenzyl 3-chlorosulfonylazetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(S(=O)(=O)Cl)C1
InChIInChI=1S/C11H12ClNO4S/c12-18(15,16)10-6-13(7-10)11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyNUARHOWMZKPZDM-UHFFFAOYSA-N
MW289.74 g/mol
LogP1.58
Rot. Bonds3

About benzyl 3-chlorosulfonylazetidine-1-carboxylate

benzyl 3-chlorosulfonylazetidine-1-carboxylate (PubChem CID 54592994) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is benzyl 3-chlorosulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-chlorosulfonylazetidine-1-carboxylate
PubChem CID54592994
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Namebenzyl 3-chlorosulfonylazetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(S(=O)(=O)Cl)C1
InChIInChI=1S/C11H12ClNO4S/c12-18(15,16)10-6-13(7-10)11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyNUARHOWMZKPZDM-UHFFFAOYSA-N
XLogP1.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-chlorosulfonylazetidine-1-carboxylate?
The IUPAC name of benzyl 3-chlorosulfonylazetidine-1-carboxylate (CID 54592994) is benzyl 3-chlorosulfonylazetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-chlorosulfonylazetidine-1-carboxylate?
The canonical SMILES for benzyl 3-chlorosulfonylazetidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(S(=O)(=O)Cl)C1.
What is the InChIKey of benzyl 3-chlorosulfonylazetidine-1-carboxylate?
The InChIKey is NUARHOWMZKPZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c12-18(15,16)10-6-13(7-10)11(14)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of benzyl 3-chlorosulfonylazetidine-1-carboxylate?
benzyl 3-chlorosulfonylazetidine-1-carboxylate has a molecular weight of 289.74 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-chlorosulfonylazetidine-1-carboxylate is sourced from PubChem (CID 54592994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).