methyl 10-(4-methylphenyl)sulfonyloxydecanoate

C18H28O5S — CID 12573343

IUPACmethyl 10-(4-methylphenyl)sulfonyloxydecanoate
SMILESCOC(=O)CCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28O5S/c1-16-11-13-17(14-12-16)24(20,21)23-15-9-7-5-3-4-6-8-10-18(19)22-2/h11-14H,3-10,15H2,1-2H3
InChIKeyCLRRQJXEOARPOK-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.99
Rot. Bonds12

About methyl 10-(4-methylphenyl)sulfonyloxydecanoate

methyl 10-(4-methylphenyl)sulfonyloxydecanoate (PubChem CID 12573343) has the molecular formula C18H28O5S and a molecular weight of 356.48 g/mol. Its IUPAC name is methyl 10-(4-methylphenyl)sulfonyloxydecanoate.

Molecular Properties

Compound Namemethyl 10-(4-methylphenyl)sulfonyloxydecanoate
PubChem CID12573343
Molecular FormulaC18H28O5S
Molecular Weight356.48 g/mol
Exact Mass356.17
IUPAC Namemethyl 10-(4-methylphenyl)sulfonyloxydecanoate
SMILESCOC(=O)CCCCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28O5S/c1-16-11-13-17(14-12-16)24(20,21)23-15-9-7-5-3-4-6-8-10-18(19)22-2/h11-14H,3-10,15H2,1-2H3
InChIKeyCLRRQJXEOARPOK-UHFFFAOYSA-N
XLogP3.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.99
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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Related Compounds

3-(4-Sulfamoylphenyl)propanoic acid
CID 3161908
Ethyl 3-[4-(aminosulfonyl)phenyl]propanoate
CID 16122582
1-Hexadecanol, 1-(4-methylbenzenesulfonate)
CID 80171
Benzenesulfonic acid, 4-methyl-, dodecyl ester
CID 82417
Octadecyl p-Toluenesulfonate
CID 229551
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluoro-nonanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10841917
2-Propyl-pentanoic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 11782389
Methyl 6-{[(4-methylphenyl)sulfonyl]oxy}hexanoate
CID 357797
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
3-[4-(Chlorosulfonyl)phenyl]propanoic acid
CID 2757915
Methyl 3-[4-(chlorosulfonyl)phenyl]propanoate
CID 23158517
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960

Frequently Asked Questions

What is the IUPAC name of methyl 10-(4-methylphenyl)sulfonyloxydecanoate?
The IUPAC name of methyl 10-(4-methylphenyl)sulfonyloxydecanoate (CID 12573343) is methyl 10-(4-methylphenyl)sulfonyloxydecanoate.
What is the SMILES notation for methyl 10-(4-methylphenyl)sulfonyloxydecanoate?
The canonical SMILES for methyl 10-(4-methylphenyl)sulfonyloxydecanoate is COC(=O)CCCCCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 10-(4-methylphenyl)sulfonyloxydecanoate?
The InChIKey is CLRRQJXEOARPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5S/c1-16-11-13-17(14-12-16)24(20,21)23-15-9-7-5-3-4-6-8-10-18(19)22-2/h11-14H,3-10,15H2,1-2H3.
What are the key properties of methyl 10-(4-methylphenyl)sulfonyloxydecanoate?
methyl 10-(4-methylphenyl)sulfonyloxydecanoate has a molecular weight of 356.48 g/mol, XLogP of 3.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(4-methylphenyl)sulfonyloxydecanoate is sourced from PubChem (CID 12573343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).