2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde

C11H11ClO5S — CID 60885910

IUPAC2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde
SMILESO=Cc1c(Cl)cccc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C11H11ClO5S/c12-8-2-1-3-10(7(8)4-13)17-11-6-18(15,16)5-9(11)14/h1-4,9,11,14H,5-6H2
InChIKeyXNFXOLYVMDCIAU-UHFFFAOYSA-N
MW290.72 g/mol
LogP0.69
Rot. Bonds3

About 2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde

2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde (PubChem CID 60885910) has the molecular formula C11H11ClO5S and a molecular weight of 290.72 g/mol. Its IUPAC name is 2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde
PubChem CID60885910
Molecular FormulaC11H11ClO5S
Molecular Weight290.72 g/mol
Exact Mass290.00
IUPAC Name2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde
SMILESO=Cc1c(Cl)cccc1OC1CS(=O)(=O)CC1O
InChIInChI=1S/C11H11ClO5S/c12-8-2-1-3-10(7(8)4-13)17-11-6-18(15,16)5-9(11)14/h1-4,9,11,14H,5-6H2
InChIKeyXNFXOLYVMDCIAU-UHFFFAOYSA-N
XLogP0.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde?
The IUPAC name of 2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde (CID 60885910) is 2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde.
What is the SMILES notation for 2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde?
The canonical SMILES for 2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde is O=Cc1c(Cl)cccc1OC1CS(=O)(=O)CC1O.
What is the InChIKey of 2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde?
The InChIKey is XNFXOLYVMDCIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO5S/c12-8-2-1-3-10(7(8)4-13)17-11-6-18(15,16)5-9(11)14/h1-4,9,11,14H,5-6H2.
What are the key properties of 2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde?
2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde has a molecular weight of 290.72 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde is sourced from PubChem (CID 60885910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).