tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate

C18H26O6S — CID 134129818

IUPACtert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCOC2CC(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H26O6S/c1-13-5-7-16(8-6-13)25(20,21)23-10-9-22-15-11-14(12-15)17(19)24-18(2,3)4/h5-8,14-15H,9-12H2,1-4H3
InChIKeyWEZPGVBMQJKKIA-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.84
Rot. Bonds7

About tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate

tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate (PubChem CID 134129818) has the molecular formula C18H26O6S and a molecular weight of 370.47 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate
PubChem CID134129818
Molecular FormulaC18H26O6S
Molecular Weight370.47 g/mol
Exact Mass370.15
IUPAC Nametert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCOC2CC(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H26O6S/c1-13-5-7-16(8-6-13)25(20,21)23-10-9-22-15-11-14(12-15)17(19)24-18(2,3)4/h5-8,14-15H,9-12H2,1-4H3
InChIKeyWEZPGVBMQJKKIA-UHFFFAOYSA-N
XLogP2.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.84
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

3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylic acid
CID 146460493
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
CID 170595001
methyl 4-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclohexane-1-carboxylate
CID 146443657
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate
CID 165405988
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
CID 166524623
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
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
CID 66553913
[2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate
CID 87995700
methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
CID 135394310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate (CID 134129818) is tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate is Cc1ccc(S(=O)(=O)OCCOC2CC(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate?
The InChIKey is WEZPGVBMQJKKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6S/c1-13-5-7-16(8-6-13)25(20,21)23-10-9-22-15-11-14(12-15)17(19)24-18(2,3)4/h5-8,14-15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate?
tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-methylphenyl)sulfonyloxyethoxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 134129818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).