tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate

C15H18FNO4S — CID 66824343

IUPACtert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C15H18FNO4S/c1-15(2,3)21-14(18)17-9-11(10-17)13(16)22(19,20)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyYSMCXHUMWMDSKN-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.89
Rot. Bonds2

About tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate

tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate (PubChem CID 66824343) has the molecular formula C15H18FNO4S and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate
PubChem CID66824343
Molecular FormulaC15H18FNO4S
Molecular Weight327.38 g/mol
Exact Mass327.09
IUPAC Nametert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=C(F)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C15H18FNO4S/c1-15(2,3)21-14(18)17-9-11(10-17)13(16)22(19,20)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
InChIKeyYSMCXHUMWMDSKN-UHFFFAOYSA-N
XLogP2.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate (CID 66824343) is tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=C(F)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate?
The InChIKey is YSMCXHUMWMDSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4S/c1-15(2,3)21-14(18)17-9-11(10-17)13(16)22(19,20)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate?
tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzenesulfonyl(fluoro)methylidene]azetidine-1-carboxylate is sourced from PubChem (CID 66824343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).