ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate

C24H38O7S — CID 66553913

IUPACditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
SMILESCc1ccc(S(=O)(=O)OCCCCCC(C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H38O7S/c1-18-12-14-19(15-13-18)32(27,28)29-17-11-9-10-16-24(8,20(25)30-22(2,3)4)21(26)31-23(5,6)7/h12-15H,9-11,16-17H2,1-8H3
InChIKeyNOQUZUYUOOOVAH-UHFFFAOYSA-N
MW470.63 g/mol
LogP4.95
Rot. Bonds10

About ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate

ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate (PubChem CID 66553913) has the molecular formula C24H38O7S and a molecular weight of 470.63 g/mol. Its IUPAC name is ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
PubChem CID66553913
Molecular FormulaC24H38O7S
Molecular Weight470.63 g/mol
Exact Mass470.23
IUPAC Nameditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate
SMILESCc1ccc(S(=O)(=O)OCCCCCC(C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H38O7S/c1-18-12-14-19(15-13-18)32(27,28)29-17-11-9-10-16-24(8,20(25)30-22(2,3)4)21(26)31-23(5,6)7/h12-15H,9-11,16-17H2,1-8H3
InChIKeyNOQUZUYUOOOVAH-UHFFFAOYSA-N
XLogP4.95
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentoxy]propanoate
CID 166524623
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
tert-butyl 3-[4-(4-methylphenyl)sulfonyloxybutoxy]propanoate
CID 166524692
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
tert-butyl 2-[3-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]acetate
CID 126619968
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
(11,11,11-trifluoro-8-oxoundecyl) 4-methylbenzenesulfonate
CID 90276509
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate?
The IUPAC name of ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate (CID 66553913) is ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate?
The canonical SMILES for ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate is Cc1ccc(S(=O)(=O)OCCCCCC(C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate?
The InChIKey is NOQUZUYUOOOVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O7S/c1-18-12-14-19(15-13-18)32(27,28)29-17-11-9-10-16-24(8,20(25)30-22(2,3)4)21(26)31-23(5,6)7/h12-15H,9-11,16-17H2,1-8H3.
What are the key properties of ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate?
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate has a molecular weight of 470.63 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonyloxypentyl]propanedioate is sourced from PubChem (CID 66553913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).