methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate

C24H38O8S — CID 14543163

IUPACmethyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate
SMILESCOC(=O)C(COS(=O)(=O)c1ccc(C)cc1)C(O)CCCCCCCOC1CCCCO1
InChIInChI=1S/C24H38O8S/c1-19-12-14-20(15-13-19)33(27,28)32-18-21(24(26)29-2)22(25)10-6-4-3-5-8-16-30-23-11-7-9-17-31-23/h12-15,21-23,25H,3-11,16-18H2,1-2H3
InChIKeyBDEMSGPCVZPPIL-UHFFFAOYSA-N
MW486.63 g/mol
LogP3.73
Rot. Bonds15

About methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate

methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate (PubChem CID 14543163) has the molecular formula C24H38O8S and a molecular weight of 486.63 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate
PubChem CID14543163
Molecular FormulaC24H38O8S
Molecular Weight486.63 g/mol
Exact Mass486.23
IUPAC Namemethyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate
SMILESCOC(=O)C(COS(=O)(=O)c1ccc(C)cc1)C(O)CCCCCCCOC1CCCCO1
InChIInChI=1S/C24H38O8S/c1-19-12-14-20(15-13-19)33(27,28)32-18-21(24(26)29-2)22(25)10-6-4-3-5-8-16-30-23-11-7-9-17-31-23/h12-15,21-23,25H,3-11,16-18H2,1-2H3
InChIKeyBDEMSGPCVZPPIL-UHFFFAOYSA-N
XLogP3.73
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

tert-butyl (3S,5R)-3-hydroxy-2-[(S)-(4-methylphenyl)sulfinyl]-5-(oxan-2-yloxy)hexadecanoate
CID 134990495
ethyl 2-[(2R,4S,6R)-6-methyl-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968442
ethyl 2-[(2R,4S)-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]acetate
CID 138968512
2-Hydroxy-3-(((4-methylphenyl)sulphonyl)oxy)propyl tert-decanoate
CID 44148963
3-Hydroxy-2-(((4-methylphenyl)sulphonyl)oxy)propyl tert-decanoate
CID 44153856
[(2S)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate
CID 44604712
[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate
CID 44607247
[(2S)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] dodecanoate
CID 44607248
[(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] octadecanoate
CID 44607427
[(2R)-3-(4-methylphenyl)sulfonyloxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxypropyl] hexanoate
CID 44607429
[4,4-Diethoxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] octadecanoate
CID 11006600
ethyl (5R)-5-methyl-3-(4-methylphenyl)sulfonyloxyoctanoate
CID 11660410

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate?
The IUPAC name of methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate (CID 14543163) is methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate?
The canonical SMILES for methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate is COC(=O)C(COS(=O)(=O)c1ccc(C)cc1)C(O)CCCCCCCOC1CCCCO1.
What is the InChIKey of methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate?
The InChIKey is BDEMSGPCVZPPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O8S/c1-19-12-14-20(15-13-19)33(27,28)32-18-21(24(26)29-2)22(25)10-6-4-3-5-8-16-30-23-11-7-9-17-31-23/h12-15,21-23,25H,3-11,16-18H2,1-2H3.
What are the key properties of methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate?
methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate has a molecular weight of 486.63 g/mol, XLogP of 3.73, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]-10-(oxan-2-yloxy)decanoate is sourced from PubChem (CID 14543163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).