2-methoxy-5-methylsulfonylbenzaldehyde

C9H10O4S — CID 18938974

IUPAC2-methoxy-5-methylsulfonylbenzaldehyde
SMILESCOc1ccc(S(C)(=O)=O)cc1C=O
InChIInChI=1S/C9H10O4S/c1-13-9-4-3-8(14(2,11)12)5-7(9)6-10/h3-6H,1-2H3
InChIKeyLAEWJRAFNRLYCY-UHFFFAOYSA-N
MW214.24 g/mol
LogP0.91
Rot. Bonds3

About 2-methoxy-5-methylsulfonylbenzaldehyde

2-methoxy-5-methylsulfonylbenzaldehyde (PubChem CID 18938974) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 2-methoxy-5-methylsulfonylbenzaldehyde.

Molecular Properties

Compound Name2-methoxy-5-methylsulfonylbenzaldehyde
PubChem CID18938974
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name2-methoxy-5-methylsulfonylbenzaldehyde
SMILESCOc1ccc(S(C)(=O)=O)cc1C=O
InChIInChI=1S/C9H10O4S/c1-13-9-4-3-8(14(2,11)12)5-7(9)6-10/h3-6H,1-2H3
InChIKeyLAEWJRAFNRLYCY-UHFFFAOYSA-N
XLogP0.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.91
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

Methyl 5-sulfamoyl-o-anisate
CID 118390
Methyl 5-(ethylsulphonyl)-o-anisate
CID 6454351
3,3'-Sulfonylbis(6-hydroxybenzaldehyde)
CID 236032
Methyl 5-mesyl-o-anisate
CID 6454622
o-Anisic acid, 5-(fluorosulfonyl)-
CID 308458
Cyclohexylmethyl 2-methoxy-5-sulfamoylbenzoate
CID 7890703
Ethyl 5-sulphamoyl-o-anisate
CID 118391
5-Mesyl-o-anisic acid
CID 170840
3-Formyl-4-methoxybenzene-1-sulfonyl chloride
CID 22007190
5-Chlorosulphonyl-2-anisic acid
CID 104007
2-Methoxy-4-(methylsulfanyl)benzaldehyde
CID 12433393
Methyl 5-(chlorosulfonyl)-2-ethoxybenzoate
CID 18785123

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methylsulfonylbenzaldehyde?
The IUPAC name of 2-methoxy-5-methylsulfonylbenzaldehyde (CID 18938974) is 2-methoxy-5-methylsulfonylbenzaldehyde.
What is the SMILES notation for 2-methoxy-5-methylsulfonylbenzaldehyde?
The canonical SMILES for 2-methoxy-5-methylsulfonylbenzaldehyde is COc1ccc(S(C)(=O)=O)cc1C=O.
What is the InChIKey of 2-methoxy-5-methylsulfonylbenzaldehyde?
The InChIKey is LAEWJRAFNRLYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-13-9-4-3-8(14(2,11)12)5-7(9)6-10/h3-6H,1-2H3.
What are the key properties of 2-methoxy-5-methylsulfonylbenzaldehyde?
2-methoxy-5-methylsulfonylbenzaldehyde has a molecular weight of 214.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methylsulfonylbenzaldehyde is sourced from PubChem (CID 18938974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).