6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate

C18H28O5S — CID 58886718

IUPAC6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)OCCCCCCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H28O5S/c1-15-9-11-16(12-10-15)24(20,21)23-14-8-6-5-7-13-22-17(19)18(2,3)4/h9-12H,5-8,13-14H2,1-4H3
InChIKeyRSYKONMSGMQHTN-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.85
Rot. Bonds9

About 6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate

6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate (PubChem CID 58886718) has the molecular formula C18H28O5S and a molecular weight of 356.48 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate
PubChem CID58886718
Molecular FormulaC18H28O5S
Molecular Weight356.48 g/mol
Exact Mass356.17
IUPAC Name6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate
SMILESCc1ccc(S(=O)(=O)OCCCCCCOC(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H28O5S/c1-15-9-11-16(12-10-15)24(20,21)23-14-8-6-5-7-13-22-17(19)18(2,3)4/h9-12H,5-8,13-14H2,1-4H3
InChIKeyRSYKONMSGMQHTN-UHFFFAOYSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate?
The IUPAC name of 6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate (CID 58886718) is 6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate?
The canonical SMILES for 6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate is Cc1ccc(S(=O)(=O)OCCCCCCOC(=O)C(C)(C)C)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate?
The InChIKey is RSYKONMSGMQHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5S/c1-15-9-11-16(12-10-15)24(20,21)23-14-8-6-5-7-13-22-17(19)18(2,3)4/h9-12H,5-8,13-14H2,1-4H3.
What are the key properties of 6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate?
6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate has a molecular weight of 356.48 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyloxyhexyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58886718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).