methyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate

C17H26O6S — CID 57259577

IUPACmethyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate
SMILESCOC(=O)CC(C(C)CS(=O)(=O)c1ccc(C)cc1)C(OC)OC
InChIInChI=1S/C17H26O6S/c1-12-6-8-14(9-7-12)24(19,20)11-13(2)15(10-16(18)21-3)17(22-4)23-5/h6-9,13,15,17H,10-11H2,1-5H3
InChIKeyWYZNHASDSHPNLY-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.20
Rot. Bonds9

About methyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate

methyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate (PubChem CID 57259577) has the molecular formula C17H26O6S and a molecular weight of 358.46 g/mol. Its IUPAC name is methyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate.

Molecular Properties

Compound Namemethyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate
PubChem CID57259577
Molecular FormulaC17H26O6S
Molecular Weight358.46 g/mol
Exact Mass358.15
IUPAC Namemethyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate
SMILESCOC(=O)CC(C(C)CS(=O)(=O)c1ccc(C)cc1)C(OC)OC
InChIInChI=1S/C17H26O6S/c1-12-6-8-14(9-7-12)24(19,20)11-13(2)15(10-16(18)21-3)17(22-4)23-5/h6-9,13,15,17H,10-11H2,1-5H3
InChIKeyWYZNHASDSHPNLY-UHFFFAOYSA-N
XLogP2.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.20
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-5-(4-methylphenyl)sulfonylpentanoate?
The IUPAC name of methyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate (CID 57259577) is methyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate.
What is the SMILES notation for methyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate?
The canonical SMILES for methyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate is COC(=O)CC(C(C)CS(=O)(=O)c1ccc(C)cc1)C(OC)OC.
What is the InChIKey of methyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate?
The InChIKey is WYZNHASDSHPNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O6S/c1-12-6-8-14(9-7-12)24(19,20)11-13(2)15(10-16(18)21-3)17(22-4)23-5/h6-9,13,15,17H,10-11H2,1-5H3.
What are the key properties of methyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate?
methyl 3-(dimethoxymethyl)-4-methyl-5-(4-methylphenyl)sulfonylpentanoate has a molecular weight of 358.46 g/mol, XLogP of 2.20, 9 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-5-(4-methylphenyl)sulfonylpentanoate is sourced from PubChem (CID 57259577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).