ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate

C18H28O5S — CID 11660410

IUPACethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate
SMILESCCC[C@@H](C)CC(CC(=O)OCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28O5S/c1-5-7-15(4)12-16(13-18(19)22-6-2)23-24(20,21)17-10-8-14(3)9-11-17/h8-11,15-16H,5-7,12-13H2,1-4H3/t15-,16?/m1/s1
InChIKeyWWLSRWDIUQTTLO-AAFJCEBUSA-N
MW356.48 g/mol
LogP3.85
Rot. Bonds10

About ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate

ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate (PubChem CID 11660410) has the molecular formula C18H28O5S and a molecular weight of 356.48 g/mol. Its IUPAC name is ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate.

Molecular Properties

Compound Nameethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate
PubChem CID11660410
Molecular FormulaC18H28O5S
Molecular Weight356.48 g/mol
Exact Mass356.17
IUPAC Nameethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate
SMILESCCC[C@@H](C)CC(CC(=O)OCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28O5S/c1-5-7-15(4)12-16(13-18(19)22-6-2)23-24(20,21)17-10-8-14(3)9-11-17/h8-11,15-16H,5-7,12-13H2,1-4H3/t15-,16?/m1/s1
InChIKeyWWLSRWDIUQTTLO-AAFJCEBUSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate?
The IUPAC name of ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate (CID 11660410) is ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate.
What is the SMILES notation for ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate?
The canonical SMILES for ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate is CCC[C@@H](C)CC(CC(=O)OCC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate?
The InChIKey is WWLSRWDIUQTTLO-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H28O5S/c1-5-7-15(4)12-16(13-18(19)22-6-2)23-24(20,21)17-10-8-14(3)9-11-17/h8-11,15-16H,5-7,12-13H2,1-4H3/t15-,16?/m1/s1.
What are the key properties of ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate?
ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate has a molecular weight of 356.48 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate is sourced from PubChem (CID 11660410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).