methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate

C17H26O6S — CID 12850320

IUPACmethyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate
SMILESCOC(=O)CC(C(OC)OC)C(C)(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O6S/c1-12-7-9-13(10-8-12)24(19,20)17(2,3)14(11-15(18)21-4)16(22-5)23-6/h7-10,14,16H,11H2,1-6H3
InChIKeyJQUSYTRETDRFON-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.35
Rot. Bonds8

About methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate

methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate (PubChem CID 12850320) has the molecular formula C17H26O6S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate.

Molecular Properties

Compound Namemethyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate
PubChem CID12850320
Molecular FormulaC17H26O6S
Molecular Weight358.46 g/mol
Exact Mass358.15
IUPAC Namemethyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate
SMILESCOC(=O)CC(C(OC)OC)C(C)(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O6S/c1-12-7-9-13(10-8-12)24(19,20)17(2,3)14(11-15(18)21-4)16(22-5)23-6/h7-10,14,16H,11H2,1-6H3
InChIKeyJQUSYTRETDRFON-UHFFFAOYSA-N
XLogP2.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate?
The IUPAC name of methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate (CID 12850320) is methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate.
What is the SMILES notation for methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate?
The canonical SMILES for methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate is COC(=O)CC(C(OC)OC)C(C)(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate?
The InChIKey is JQUSYTRETDRFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6S/c1-12-7-9-13(10-8-12)24(19,20)17(2,3)14(11-15(18)21-4)16(22-5)23-6/h7-10,14,16H,11H2,1-6H3.
What are the key properties of methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate?
methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate has a molecular weight of 358.46 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethoxymethyl)-4-methyl-4-(4-methylphenyl)sulfonylpentanoate is sourced from PubChem (CID 12850320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).