[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate

C21H28O7S2 — CID 146296864

IUPAC[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
SMILESCOC(C)(CCOS(=O)(=O)c1ccc(C)cc1)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28O7S2/c1-17-5-9-19(10-6-17)29(22,23)27-15-13-21(3,26-4)14-16-28-30(24,25)20-11-7-18(2)8-12-20/h5-12H,13-16H2,1-4H3
InChIKeyRFPZCPARCWOCOD-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.60
Rot. Bonds11

About [3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate

[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate (PubChem CID 146296864) has the molecular formula C21H28O7S2 and a molecular weight of 456.58 g/mol. Its IUPAC name is [3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
PubChem CID146296864
Molecular FormulaC21H28O7S2
Molecular Weight456.58 g/mol
Exact Mass456.13
IUPAC Name[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
SMILESCOC(C)(CCOS(=O)(=O)c1ccc(C)cc1)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28O7S2/c1-17-5-9-19(10-6-17)29(22,23)27-15-13-21(3,26-4)14-16-28-30(24,25)20-11-7-18(2)8-12-20/h5-12H,13-16H2,1-4H3
InChIKeyRFPZCPARCWOCOD-UHFFFAOYSA-N
XLogP3.60
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449
[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate
CID 139639337
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
[2,2,4,4-tetramethyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 84820678
7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridecyl 4-methylbenzenesulfonate
CID 150363489
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate (CID 146296864) is [3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate is COC(C)(CCOS(=O)(=O)c1ccc(C)cc1)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate?
The InChIKey is RFPZCPARCWOCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O7S2/c1-17-5-9-19(10-6-17)29(22,23)27-15-13-21(3,26-4)14-16-28-30(24,25)20-11-7-18(2)8-12-20/h5-12H,13-16H2,1-4H3.
What are the key properties of [3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate?
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate has a molecular weight of 456.58 g/mol, XLogP of 3.60, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 146296864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).