2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde

C14H11ClO4S — CID 43807103

IUPAC2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde
SMILESCS(=O)(=O)c1cccc(Oc2cccc(Cl)c2C=O)c1
InChIInChI=1S/C14H11ClO4S/c1-20(17,18)11-5-2-4-10(8-11)19-14-7-3-6-13(15)12(14)9-16/h2-9H,1H3
InChIKeyJIXCSGFNLHVITO-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.35
Rot. Bonds4

About 2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde

2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde (PubChem CID 43807103) has the molecular formula C14H11ClO4S and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde
PubChem CID43807103
Molecular FormulaC14H11ClO4S
Molecular Weight310.76 g/mol
Exact Mass310.01
IUPAC Name2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde
SMILESCS(=O)(=O)c1cccc(Oc2cccc(Cl)c2C=O)c1
InChIInChI=1S/C14H11ClO4S/c1-20(17,18)11-5-2-4-10(8-11)19-14-7-3-6-13(15)12(14)9-16/h2-9H,1H3
InChIKeyJIXCSGFNLHVITO-UHFFFAOYSA-N
XLogP3.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.35
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-phenoxybenzaldehyde
CID 18663602
3-fluoro-4-(3-methylsulfonylphenoxy)benzaldehyde
CID 43807105
5-chloro-2-(3-methylsulfonylphenoxy)aniline
CID 43806849
1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 62907691
2-(4-bromophenoxy)-6-chlorobenzaldehyde
CID 28552833
2-(3-bromo-4-fluorophenoxy)-6-chlorobenzaldehyde
CID 83233968
[2-(3-methylsulfonylphenoxy)phenyl]methanamine
CID 43806812
2-chloro-6-(2,3,6-trimethylphenoxy)benzaldehyde
CID 43167605
1-[2-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 43807088
4-fluoro-2-(3-methylsulfonylphenoxy)aniline
CID 62375952
3-chloro-6-(3-methylsulfonylphenoxy)pyridazine
CID 54915361
2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 43806992

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde?
The IUPAC name of 2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde (CID 43807103) is 2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde.
What is the SMILES notation for 2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde?
The canonical SMILES for 2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde is CS(=O)(=O)c1cccc(Oc2cccc(Cl)c2C=O)c1.
What is the InChIKey of 2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde?
The InChIKey is JIXCSGFNLHVITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO4S/c1-20(17,18)11-5-2-4-10(8-11)19-14-7-3-6-13(15)12(14)9-16/h2-9H,1H3.
What are the key properties of 2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde?
2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde has a molecular weight of 310.76 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde is sourced from PubChem (CID 43807103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).