[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate

C21H28O6S2 — CID 139639337

IUPAC[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate
SMILESCCCS(=O)(=O)c1ccc(OC(C)(C)CCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H28O6S2/c1-5-16-28(22,23)19-12-8-18(9-13-19)27-21(3,4)14-15-26-29(24,25)20-10-6-17(2)7-11-20/h6-13H,5,14-16H2,1-4H3
InChIKeyVFFCZLHPLOTWOY-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.13
Rot. Bonds10

About [3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate

[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate (PubChem CID 139639337) has the molecular formula C21H28O6S2 and a molecular weight of 440.58 g/mol. Its IUPAC name is [3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate
PubChem CID139639337
Molecular FormulaC21H28O6S2
Molecular Weight440.58 g/mol
Exact Mass440.13
IUPAC Name[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate
SMILESCCCS(=O)(=O)c1ccc(OC(C)(C)CCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H28O6S2/c1-5-16-28(22,23)19-12-8-18(9-13-19)27-21(3,4)14-15-26-29(24,25)20-10-6-17(2)7-11-20/h6-13H,5,14-16H2,1-4H3
InChIKeyVFFCZLHPLOTWOY-UHFFFAOYSA-N
XLogP4.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate
CID 139638843
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
1-methyl-4-(2-methylpentan-2-yloxy)benzene
CID 163980020
2-[2-[2-(4-methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
CID 90732645
[2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate
CID 87995700
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449
(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate
CID 88733247

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate (CID 139639337) is [3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate is CCCS(=O)(=O)c1ccc(OC(C)(C)CCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate?
The InChIKey is VFFCZLHPLOTWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6S2/c1-5-16-28(22,23)19-12-8-18(9-13-19)27-21(3,4)14-15-26-29(24,25)20-10-6-17(2)7-11-20/h6-13H,5,14-16H2,1-4H3.
What are the key properties of [3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate?
[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate has a molecular weight of 440.58 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 139639337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).