[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate

C27H46O3S — CID 11070409

IUPAC[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
SMILESC=CCCCCCCCCCC[C@@H](C)CCC[C@@H](C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H46O3S/c1-5-6-7-8-9-10-11-12-13-14-16-24(2)17-15-18-26(4)23-30-31(28,29)27-21-19-25(3)20-22-27/h5,19-22,24,26H,1,6-18,23H2,2-4H3/t24-,26-/m1/s1
InChIKeyUNDUQLBJROOGJT-AOYPEHQESA-N
MW450.73 g/mol
LogP8.23
Rot. Bonds19

About [(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate

[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate (PubChem CID 11070409) has the molecular formula C27H46O3S and a molecular weight of 450.73 g/mol. Its IUPAC name is [(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
PubChem CID11070409
Molecular FormulaC27H46O3S
Molecular Weight450.73 g/mol
Exact Mass450.32
IUPAC Name[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
SMILESC=CCCCCCCCCCC[C@@H](C)CCC[C@@H](C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H46O3S/c1-5-6-7-8-9-10-11-12-13-14-16-24(2)17-15-18-26(4)23-30-31(28,29)27-21-19-25(3)20-22-27/h5,19-22,24,26H,1,6-18,23H2,2-4H3/t24-,26-/m1/s1
InChIKeyUNDUQLBJROOGJT-AOYPEHQESA-N
XLogP8.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426
oct-7-en-2-yl 4-methylbenzenesulfonate
CID 123961588
[(2S)-oct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90399722
3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate
CID 15155889
[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
CID 135041566
[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(2S)-2-[(4-methylphenyl)sulfonyloxymethyl]hex-5-enyl] acetate
CID 58923582
[(2R,3S)-2-hydroxy-3-methyl-6-pent-4-enoxyhept-4-ynyl] 4-methylbenzenesulfonate
CID 11211200
(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate
CID 11326547

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate (CID 11070409) is [(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate is C=CCCCCCCCCCC[C@@H](C)CCC[C@@H](C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate?
The InChIKey is UNDUQLBJROOGJT-AOYPEHQESA-N. The full InChI is InChI=1S/C27H46O3S/c1-5-6-7-8-9-10-11-12-13-14-16-24(2)17-15-18-26(4)23-30-31(28,29)27-21-19-25(3)20-22-27/h5,19-22,24,26H,1,6-18,23H2,2-4H3/t24-,26-/m1/s1.
What are the key properties of [(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate?
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate has a molecular weight of 450.73 g/mol, XLogP of 8.23, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11070409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).