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

C11H11ClO4S — CID 54914558

IUPAC2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde
SMILESO=Cc1c(Cl)cccc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C11H11ClO4S/c12-10-2-1-3-11(9(10)6-13)16-8-4-5-17(14,15)7-8/h1-3,6,8H,4-5,7H2
InChIKeyBAFUVVCKXDWOJI-UHFFFAOYSA-N
MW274.72 g/mol
LogP1.72
Rot. Bonds3

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

2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde (PubChem CID 54914558) has the molecular formula C11H11ClO4S and a molecular weight of 274.72 g/mol. Its IUPAC name is 2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde
PubChem CID54914558
Molecular FormulaC11H11ClO4S
Molecular Weight274.72 g/mol
Exact Mass274.01
IUPAC Name2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde
SMILESO=Cc1c(Cl)cccc1OC1CCS(=O)(=O)C1
InChIInChI=1S/C11H11ClO4S/c12-10-2-1-3-11(9(10)6-13)16-8-4-5-17(14,15)7-8/h1-3,6,8H,4-5,7H2
InChIKeyBAFUVVCKXDWOJI-UHFFFAOYSA-N
XLogP1.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-6-(1,1-dioxothiolan-3-yl)oxyphenyl]methanamine
CID 113276602
2-chloro-6-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzaldehyde
CID 60885910
3-naphthalen-1-yloxythiolane 1,1-dioxide
CID 62113334
3-(2,3-dimethylphenoxy)thiolane 1,1-dioxide
CID 83381393
3-[2-(bromomethyl)phenoxy]thiolane 1,1-dioxide
CID 61058893
[2-(1,1-dioxothiolan-3-yl)oxy-6-fluorophenyl]methanamine
CID 54914821
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 54914959
1-[2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanol
CID 54914608
5-(1,1-dioxothiolan-3-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 65455408
(1S)-1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 113389808
4-(1,1-dioxothiolan-3-yl)oxynaphthalen-1-amine
CID 63691519
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
CID 82928444

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde?
The IUPAC name of 2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde (CID 54914558) is 2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde.
What is the SMILES notation for 2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde?
The canonical SMILES for 2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde is O=Cc1c(Cl)cccc1OC1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde?
The InChIKey is BAFUVVCKXDWOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4S/c12-10-2-1-3-11(9(10)6-13)16-8-4-5-17(14,15)7-8/h1-3,6,8H,4-5,7H2.
What are the key properties of 2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde?
2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde has a molecular weight of 274.72 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,1-dioxothiolan-3-yl)oxybenzaldehyde is sourced from PubChem (CID 54914558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).