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

C24H38O6S — CID 56650579

IUPACditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate
SMILESCc1ccc(S(=O)(=O)CCCCCC(C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H38O6S/c1-18-12-14-19(15-13-18)31(27,28)17-11-9-10-16-24(8,20(25)29-22(2,3)4)21(26)30-23(5,6)7/h12-15H,9-11,16-17H2,1-8H3
InChIKeyIACRAIBJDYFLML-UHFFFAOYSA-N
MW454.63 g/mol
LogP5.02
Rot. Bonds9

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

ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate (PubChem CID 56650579) has the molecular formula C24H38O6S and a molecular weight of 454.63 g/mol. Its IUPAC name is ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate
PubChem CID56650579
Molecular FormulaC24H38O6S
Molecular Weight454.63 g/mol
Exact Mass454.24
IUPAC Nameditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate
SMILESCc1ccc(S(=O)(=O)CCCCCC(C)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H38O6S/c1-18-12-14-19(15-13-18)31(27,28)17-11-9-10-16-24(8,20(25)29-22(2,3)4)21(26)30-23(5,6)7/h12-15H,9-11,16-17H2,1-8H3
InChIKeyIACRAIBJDYFLML-UHFFFAOYSA-N
XLogP5.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.63
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Ethyl 3-(4-methylsulfonylphenyl)propanoate
CID 11849413
Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
Dimethyl 3-(4-fluorophenyl)-4-(4-(methylsulfonyl)phenyl)cyclopent-3-ene-1,1-dicarboxylate
CID 10342760
Diethyl 2-[1-[dimethyl-(4-methylphenyl)sulfonyloxy-lambda4-sulfanyl]-2-(4-fluorophenyl)propan-2-yl]propanedioate
CID 87432282
2-(p-Tolylsulfonyl)dodecanoic acid
CID 488152
6-Cyclopentyl-6-[2-(4-methylsulfonylphenyl)ethyl]tetrahydropyran-2,4-dione
CID 16728693
Ethyl 2-[(4-methylphenyl)sulfonyl]octanoate
CID 14567856
diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
CID 10024801
tert-butyl (8S)-8-hydroxy-2-methyl-9-[(R)-(4-methylphenyl)sulfinyl]-3,6-dioxononanoate
CID 10341522
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
ethyl 7-[(R)-(4-methylphenyl)sulfinyl]-6-oxoheptanoate
CID 11335894

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate?
The IUPAC name of ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate (CID 56650579) is ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate?
The canonical SMILES for ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate is Cc1ccc(S(=O)(=O)CCCCCC(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)sulfonylpentyl]propanedioate?
The InChIKey is IACRAIBJDYFLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6S/c1-18-12-14-19(15-13-18)31(27,28)17-11-9-10-16-24(8,20(25)29-22(2,3)4)21(26)30-23(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)sulfonylpentyl]propanedioate?
ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate has a molecular weight of 454.63 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-methyl-2-[5-(4-methylphenyl)sulfonylpentyl]propanedioate is sourced from PubChem (CID 56650579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).