methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate

C11H12O5S — CID 23178667

IUPACmethyl 3-formyl-2-methyl-6-methylsulfonylbenzoate
SMILESCOC(=O)c1c(S(C)(=O)=O)ccc(C=O)c1C
InChIInChI=1S/C11H12O5S/c1-7-8(6-12)4-5-9(17(3,14)15)10(7)11(13)16-2/h4-6H,1-3H3
InChIKeyRDCVZYMUEZCQKY-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.00
Rot. Bonds3

About methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate

methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate (PubChem CID 23178667) has the molecular formula C11H12O5S and a molecular weight of 256.28 g/mol. Its IUPAC name is methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-formyl-2-methyl-6-methylsulfonylbenzoate
PubChem CID23178667
Molecular FormulaC11H12O5S
Molecular Weight256.28 g/mol
Exact Mass256.04
IUPAC Namemethyl 3-formyl-2-methyl-6-methylsulfonylbenzoate
SMILESCOC(=O)c1c(S(C)(=O)=O)ccc(C=O)c1C
InChIInChI=1S/C11H12O5S/c1-7-8(6-12)4-5-9(17(3,14)15)10(7)11(13)16-2/h4-6H,1-3H3
InChIKeyRDCVZYMUEZCQKY-UHFFFAOYSA-N
XLogP1.00
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.00
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

dimethyl 3,6-diformylbenzene-1,2-dicarboxylate
CID 145162990
methyl 2-methyl-6-methylsulfonylbenzoate
CID 174534028
methyl 2-formyl-6-methoxybenzoate
CID 12730360
3-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171021510
methyl 2-chloro-6-fluoro-3-formylbenzoate
CID 46941354
methyl 2-formyl-6-iodobenzoate
CID 133057858
methyl 2-cyano-6-formyl-3-methylbenzoate
CID 131263077
3-methoxycarbonyl-2-methyl-4-propan-2-ylsulfonylbenzoic acid
CID 54448996
ethyl 6-chloro-3-formyl-2-methylbenzoate
CID 171006023
methyl 4-formyl-3-iodobenzoate
CID 131403378
3-formyl-4-methylsulfonylbenzoic acid
CID 154331203
methyl 4-formyl-1,2-dimethylpyrrole-3-carboxylate
CID 82408639

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate?
The IUPAC name of methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate (CID 23178667) is methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate.
What is the SMILES notation for methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate?
The canonical SMILES for methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate is COC(=O)c1c(S(C)(=O)=O)ccc(C=O)c1C.
What is the InChIKey of methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate?
The InChIKey is RDCVZYMUEZCQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5S/c1-7-8(6-12)4-5-9(17(3,14)15)10(7)11(13)16-2/h4-6H,1-3H3.
What are the key properties of methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate?
methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate has a molecular weight of 256.28 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-2-methyl-6-methylsulfonylbenzoate is sourced from PubChem (CID 23178667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).