2,6-bis(methylsulfonyl)benzaldehyde

C9H10O5S2 — CID 125449383

IUPAC2,6-bis(methylsulfonyl)benzaldehyde
SMILESCS(=O)(=O)c1cccc(S(C)(=O)=O)c1C=O
InChIInChI=1S/C9H10O5S2/c1-15(11,12)8-4-3-5-9(7(8)6-10)16(2,13)14/h3-6H,1-2H3
InChIKeyJFQUIMADUVIXJT-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.31
Rot. Bonds3

About 2,6-bis(methylsulfonyl)benzaldehyde

2,6-bis(methylsulfonyl)benzaldehyde (PubChem CID 125449383) has the molecular formula C9H10O5S2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2,6-bis(methylsulfonyl)benzaldehyde.

Molecular Properties

Compound Name2,6-bis(methylsulfonyl)benzaldehyde
PubChem CID125449383
Molecular FormulaC9H10O5S2
Molecular Weight262.31 g/mol
Exact Mass262.00
IUPAC Name2,6-bis(methylsulfonyl)benzaldehyde
SMILESCS(=O)(=O)c1cccc(S(C)(=O)=O)c1C=O
InChIInChI=1S/C9H10O5S2/c1-15(11,12)8-4-3-5-9(7(8)6-10)16(2,13)14/h3-6H,1-2H3
InChIKeyJFQUIMADUVIXJT-UHFFFAOYSA-N
XLogP0.31
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfonylnaphthalene
CID 11206535
1-methylsulfonyl-3-propan-2-yl-2-[(Z)-prop-1-enyl]benzene
CID 89302853
2,6-dimethylbenzaldehyde
CID 159545887
2-(2-methylsulfonylanilino)acetaldehyde
CID 21244567
1,2-diethyl-3-methylsulfonylbenzene
CID 19834656
1-methyl-2-methylsulfonylbenzene;prop-1-ene
CID 142083462
sodium 2-methylsulfonylphenolate
CID 139602035
1-methylsulfonyl-9H-fluorene
CID 150271326
3-(2-hydroxy-6-methylsulfonylphenyl)butanal
CID 117357865
3-methylsulfonyl-2-(2-methylsulfonyl-6-sulfanylanilino)benzenethiol
CID 141456176
3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde
CID 167311899
6-methoxy-2-methylsulfonylnaphthalene-1-carbaldehyde
CID 141001617

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(methylsulfonyl)benzaldehyde?
The IUPAC name of 2,6-bis(methylsulfonyl)benzaldehyde (CID 125449383) is 2,6-bis(methylsulfonyl)benzaldehyde.
What is the SMILES notation for 2,6-bis(methylsulfonyl)benzaldehyde?
The canonical SMILES for 2,6-bis(methylsulfonyl)benzaldehyde is CS(=O)(=O)c1cccc(S(C)(=O)=O)c1C=O.
What is the InChIKey of 2,6-bis(methylsulfonyl)benzaldehyde?
The InChIKey is JFQUIMADUVIXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S2/c1-15(11,12)8-4-3-5-9(7(8)6-10)16(2,13)14/h3-6H,1-2H3.
What are the key properties of 2,6-bis(methylsulfonyl)benzaldehyde?
2,6-bis(methylsulfonyl)benzaldehyde has a molecular weight of 262.31 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(methylsulfonyl)benzaldehyde is sourced from PubChem (CID 125449383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).