3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde

C11H11NO4S — CID 106913689

IUPAC3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde
SMILESCC1(C)C(=O)N(c2cccc(C=O)c2)S1(=O)=O
InChIInChI=1S/C11H11NO4S/c1-11(2)10(14)12(17(11,15)16)9-5-3-4-8(6-9)7-13/h3-7H,1-2H3
InChIKeyROQPHJHRZXSQTN-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.95
Rot. Bonds2

About 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde

3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde (PubChem CID 106913689) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde
PubChem CID106913689
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde
SMILESCC1(C)C(=O)N(c2cccc(C=O)c2)S1(=O)=O
InChIInChI=1S/C11H11NO4S/c1-11(2)10(14)12(17(11,15)16)9-5-3-4-8(6-9)7-13/h3-7H,1-2H3
InChIKeyROQPHJHRZXSQTN-UHFFFAOYSA-N
XLogP0.95
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde?
The IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde (CID 106913689) is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde.
What is the SMILES notation for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde?
The canonical SMILES for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde is CC1(C)C(=O)N(c2cccc(C=O)c2)S1(=O)=O.
What is the InChIKey of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde?
The InChIKey is ROQPHJHRZXSQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-11(2)10(14)12(17(11,15)16)9-5-3-4-8(6-9)7-13/h3-7H,1-2H3.
What are the key properties of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde?
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde has a molecular weight of 253.28 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzaldehyde is sourced from PubChem (CID 106913689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).