diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate

C18H24O7S — CID 139713306

IUPACdiethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(COS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H24O7S/c1-4-23-16(19)18(17(20)24-5-2)10-14(11-18)12-25-26(21,22)15-8-6-13(3)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3
InChIKeyCGZSMSIOSRBJFF-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.22
Rot. Bonds8

About diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate

diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate (PubChem CID 139713306) has the molecular formula C18H24O7S and a molecular weight of 384.45 g/mol. Its IUPAC name is diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
PubChem CID139713306
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Namediethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(COS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H24O7S/c1-4-23-16(19)18(17(20)24-5-2)10-14(11-18)12-25-26(21,22)15-8-6-13(3)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3
InChIKeyCGZSMSIOSRBJFF-UHFFFAOYSA-N
XLogP2.22
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
trans-ethyl (1R,2R)-1-amino-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999559
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
cis-ethyl (1R,2S)-1-(aminomethyl)-2-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 99999528
ethyl 2-[3-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 19849036
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549216
trans-diethyl (3R,4S)-3-(1-bromo-2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 11756870
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429

Frequently Asked Questions

What is the IUPAC name of diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate (CID 139713306) is diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(COS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate?
The InChIKey is CGZSMSIOSRBJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7S/c1-4-23-16(19)18(17(20)24-5-2)10-14(11-18)12-25-26(21,22)15-8-6-13(3)7-9-15/h6-9,14H,4-5,10-12H2,1-3H3.
What are the key properties of diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate?
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate has a molecular weight of 384.45 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 139713306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).