3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde

C11H12FNO3S — CID 87779509

IUPAC3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C11H12FNO3S/c12-10-4-3-9(8-14)7-11(10)13-5-1-2-6-17(13,15)16/h3-4,7-8H,1-2,5-6H2
InChIKeyBEJQLTFISHSINB-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.57
Rot. Bonds2

About 3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde

3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde (PubChem CID 87779509) has the molecular formula C11H12FNO3S and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde
PubChem CID87779509
Molecular FormulaC11H12FNO3S
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)c(N2CCCCS2(=O)=O)c1
InChIInChI=1S/C11H12FNO3S/c12-10-4-3-9(8-14)7-11(10)13-5-1-2-6-17(13,15)16/h3-4,7-8H,1-2,5-6H2
InChIKeyBEJQLTFISHSINB-UHFFFAOYSA-N
XLogP1.57
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde (CID 87779509) is 3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde is O=Cc1ccc(F)c(N2CCCCS2(=O)=O)c1.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde?
The InChIKey is BEJQLTFISHSINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S/c12-10-4-3-9(8-14)7-11(10)13-5-1-2-6-17(13,15)16/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde?
3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde has a molecular weight of 257.29 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)-4-fluorobenzaldehyde is sourced from PubChem (CID 87779509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).