[(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate

C17H26O3S — CID 89156244

IUPAC[(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate
SMILESC=CCC[C@@H](C)CC(CC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O3S/c1-5-7-8-15(4)13-16(6-2)20-21(18,19)17-11-9-14(3)10-12-17/h5,9-12,15-16H,1,6-8,13H2,2-4H3/t15-,16?/m1/s1
InChIKeySGMUVALESKAJPB-AAFJCEBUSA-N
MW310.46 g/mol
LogP4.47
Rot. Bonds9

About [(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate

[(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate (PubChem CID 89156244) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is [(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate
PubChem CID89156244
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name[(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate
SMILESC=CCC[C@@H](C)CC(CC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H26O3S/c1-5-7-8-15(4)13-16(6-2)20-21(18,19)17-11-9-14(3)10-12-17/h5,9-12,15-16H,1,6-8,13H2,2-4H3/t15-,16?/m1/s1
InChIKeySGMUVALESKAJPB-AAFJCEBUSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114
oct-7-en-2-yl 4-methylbenzenesulfonate
CID 123961588
[(2S)-oct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90399722
[(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate
CID 122217656
1-phenylpent-4-enyl 4-methylbenzenesulfonate
CID 11174533
3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate
CID 15155889
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
[(2S,3S)-2-hydroxy-3-methylhept-6-enyl] 4-methylbenzenesulfonate
CID 135041566
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11070409
[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate (CID 89156244) is [(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate is C=CCC[C@@H](C)CC(CC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate?
The InChIKey is SGMUVALESKAJPB-AAFJCEBUSA-N. The full InChI is InChI=1S/C17H26O3S/c1-5-7-8-15(4)13-16(6-2)20-21(18,19)17-11-9-14(3)10-12-17/h5,9-12,15-16H,1,6-8,13H2,2-4H3/t15-,16?/m1/s1.
What are the key properties of [(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate?
[(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate has a molecular weight of 310.46 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89156244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).