2-chloro-6-methylsulfonylbenzaldehyde

C8H7ClO3S — CID 71758061

IUPAC2-chloro-6-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1cccc(Cl)c1C=O
InChIInChI=1S/C8H7ClO3S/c1-13(11,12)8-4-2-3-7(9)6(8)5-10/h2-5H,1H3
InChIKeyGZYLETUVWATVLD-UHFFFAOYSA-N
MW218.66 g/mol
LogP1.56
Rot. Bonds2

About 2-chloro-6-methylsulfonylbenzaldehyde

2-chloro-6-methylsulfonylbenzaldehyde (PubChem CID 71758061) has the molecular formula C8H7ClO3S and a molecular weight of 218.66 g/mol. Its IUPAC name is 2-chloro-6-methylsulfonylbenzaldehyde.

Molecular Properties

Compound Name2-chloro-6-methylsulfonylbenzaldehyde
PubChem CID71758061
Molecular FormulaC8H7ClO3S
Molecular Weight218.66 g/mol
Exact Mass217.98
IUPAC Name2-chloro-6-methylsulfonylbenzaldehyde
SMILESCS(=O)(=O)c1cccc(Cl)c1C=O
InChIInChI=1S/C8H7ClO3S/c1-13(11,12)8-4-2-3-7(9)6(8)5-10/h2-5H,1H3
InChIKeyGZYLETUVWATVLD-UHFFFAOYSA-N
XLogP1.56
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.66
LogP ≤ 51.56
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 2-chloro-6-methylsulfonylbenzaldehyde?
The IUPAC name of 2-chloro-6-methylsulfonylbenzaldehyde (CID 71758061) is 2-chloro-6-methylsulfonylbenzaldehyde.
What is the SMILES notation for 2-chloro-6-methylsulfonylbenzaldehyde?
The canonical SMILES for 2-chloro-6-methylsulfonylbenzaldehyde is CS(=O)(=O)c1cccc(Cl)c1C=O.
What is the InChIKey of 2-chloro-6-methylsulfonylbenzaldehyde?
The InChIKey is GZYLETUVWATVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO3S/c1-13(11,12)8-4-2-3-7(9)6(8)5-10/h2-5H,1H3.
What are the key properties of 2-chloro-6-methylsulfonylbenzaldehyde?
2-chloro-6-methylsulfonylbenzaldehyde has a molecular weight of 218.66 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methylsulfonylbenzaldehyde is sourced from PubChem (CID 71758061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).