tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate

C19H30O7S — CID 126619968

IUPACtert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
SMILESCc1ccc(S(=O)(=O)OCCCOCCCOCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H30O7S/c1-16-7-9-17(10-8-16)27(21,22)25-14-6-12-23-11-5-13-24-15-18(20)26-19(2,3)4/h7-10H,5-6,11-15H2,1-4H3
InChIKeyGYUQXZQRFQLKBB-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.86
Rot. Bonds12

About tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate

tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate (PubChem CID 126619968) has the molecular formula C19H30O7S and a molecular weight of 402.51 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
PubChem CID126619968
Molecular FormulaC19H30O7S
Molecular Weight402.51 g/mol
Exact Mass402.17
IUPAC Nametert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
SMILESCc1ccc(S(=O)(=O)OCCCOCCCOCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H30O7S/c1-16-7-9-17(10-8-16)27(21,22)25-14-6-12-23-11-5-13-24-15-18(20)26-19(2,3)4/h7-10H,5-6,11-15H2,1-4H3
InChIKeyGYUQXZQRFQLKBB-UHFFFAOYSA-N
XLogP2.86
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl 2-[2-[1-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]ethoxy]acetate
CID 166525082
tert-butyl 2-[2-[2-[2-[(4-methylphenyl)-oxo-(oxomethylidene)-λ6-sulfanyl]oxyethoxy]ethoxy]ethoxy]acetate
CID 123207456
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
3-(2-ethoxyethoxy)propyl 4-methylbenzenesulfonate
CID 139845279
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913
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
tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
CID 166524623
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
2-[2-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 135368538

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate (CID 126619968) is tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate is Cc1ccc(S(=O)(=O)OCCCOCCCOCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate?
The InChIKey is GYUQXZQRFQLKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O7S/c1-16-7-9-17(10-8-16)27(21,22)25-14-6-12-23-11-5-13-24-15-18(20)26-19(2,3)4/h7-10H,5-6,11-15H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate?
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate has a molecular weight of 402.51 g/mol, XLogP of 2.86, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate is sourced from PubChem (CID 126619968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).