methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate

C20H24O8S2 — CID 22111759

IUPACmethyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
SMILESCOC(=O)C(CCCOS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24O8S2/c1-15-6-10-17(11-7-15)29(22,23)27-14-4-5-19(20(21)26-3)28-30(24,25)18-12-8-16(2)9-13-18/h6-13,19H,4-5,14H2,1-3H3
InChIKeyVNDZAXXGXAVWNZ-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.74
Rot. Bonds10

About methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate

methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate (PubChem CID 22111759) has the molecular formula C20H24O8S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate.

Molecular Properties

Compound Namemethyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
PubChem CID22111759
Molecular FormulaC20H24O8S2
Molecular Weight456.54 g/mol
Exact Mass456.09
IUPAC Namemethyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
SMILESCOC(=O)C(CCCOS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24O8S2/c1-15-6-10-17(11-7-15)29(22,23)27-14-4-5-19(20(21)26-3)28-30(24,25)18-12-8-16(2)9-13-18/h6-13,19H,4-5,14H2,1-3H3
InChIKeyVNDZAXXGXAVWNZ-UHFFFAOYSA-N
XLogP2.74
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate
CID 22111694
methyl 2-(4-methylphenyl)sulfonyloxybutanoate
CID 14292727
methyl 2-ethoxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 135387471
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
dimethyl 2-methylidene-4-(4-methylphenyl)sulfonyloxypentanedioate
CID 71512434
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
(2R)-2-(4-methylphenyl)sulfonyloxyhexanoic acid
CID 87372485
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
methyl 3-methyl-2-(4-methylphenyl)sulfonyloxybutanoate
CID 15506021
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate?
The IUPAC name of methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate (CID 22111759) is methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate.
What is the SMILES notation for methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate?
The canonical SMILES for methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate is COC(=O)C(CCCOS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate?
The InChIKey is VNDZAXXGXAVWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O8S2/c1-15-6-10-17(11-7-15)29(22,23)27-14-4-5-19(20(21)26-3)28-30(24,25)18-12-8-16(2)9-13-18/h6-13,19H,4-5,14H2,1-3H3.
What are the key properties of methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate?
methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate has a molecular weight of 456.54 g/mol, XLogP of 2.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-bis-(4-methylphenyl)sulfonyloxypentanoate is sourced from PubChem (CID 22111759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).