tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate

C18H28O6S — CID 166524692

IUPACtert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
SMILESCc1ccc(S(=O)(=O)OCCCCOCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28O6S/c1-15-7-9-16(10-8-15)25(20,21)23-13-6-5-12-22-14-11-17(19)24-18(2,3)4/h7-10H,5-6,11-14H2,1-4H3
InChIKeyFUNMDBJURQMGOL-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.23
Rot. Bonds10

About tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate

tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate (PubChem CID 166524692) has the molecular formula C18H28O6S and a molecular weight of 372.48 g/mol. Its IUPAC name is tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
PubChem CID166524692
Molecular FormulaC18H28O6S
Molecular Weight372.48 g/mol
Exact Mass372.16
IUPAC Nametert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
SMILESCc1ccc(S(=O)(=O)OCCCCOCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28O6S/c1-15-7-9-16(10-8-15)25(20,21)23-13-6-5-12-22-14-11-17(19)24-18(2,3)4/h7-10H,5-6,11-14H2,1-4H3
InChIKeyFUNMDBJURQMGOL-UHFFFAOYSA-N
XLogP3.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
potassium;tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;tert-butyl prop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;hydroxide
CID 165016827
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
CID 166524623
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 166148686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate?
The IUPAC name of tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate (CID 166524692) is tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate?
The canonical SMILES for tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate is Cc1ccc(S(=O)(=O)OCCCCOCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate?
The InChIKey is FUNMDBJURQMGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O6S/c1-15-7-9-16(10-8-15)25(20,21)23-13-6-5-12-22-14-11-17(19)24-18(2,3)4/h7-10H,5-6,11-14H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate?
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate has a molecular weight of 372.48 g/mol, XLogP of 3.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate is sourced from PubChem (CID 166524692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).