oct-7-en-2-yl 4-methylbenzenesulfonate

C15H22O3S — CID 123961588

IUPACoct-7-en-2-yl 4-methylbenzenesulfonate
SMILESC=CCCCCC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O3S/c1-4-5-6-7-8-14(3)18-19(16,17)15-11-9-13(2)10-12-15/h4,9-12,14H,1,5-8H2,2-3H3
InChIKeyHKWKZZBPZQOZRF-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.84
Rot. Bonds8

About oct-7-en-2-yl 4-methylbenzenesulfonate

oct-7-en-2-yl 4-methylbenzenesulfonate (PubChem CID 123961588) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is oct-7-en-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nameoct-7-en-2-yl 4-methylbenzenesulfonate
PubChem CID123961588
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Nameoct-7-en-2-yl 4-methylbenzenesulfonate
SMILESC=CCCCCC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O3S/c1-4-5-6-7-8-14(3)18-19(16,17)15-11-9-13(2)10-12-15/h4,9-12,14H,1,5-8H2,2-3H3
InChIKeyHKWKZZBPZQOZRF-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.84
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

[(2S)-oct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90399722
[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114
[(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90389716
3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate
CID 15155889
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11070409
[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426
[(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate
CID 89156244
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644
1-phenylpent-4-enyl 4-methylbenzenesulfonate
CID 11174533
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507

Frequently Asked Questions

What is the IUPAC name of oct-7-en-2-yl 4-methylbenzenesulfonate?
The IUPAC name of oct-7-en-2-yl 4-methylbenzenesulfonate (CID 123961588) is oct-7-en-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for oct-7-en-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for oct-7-en-2-yl 4-methylbenzenesulfonate is C=CCCCCC(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of oct-7-en-2-yl 4-methylbenzenesulfonate?
The InChIKey is HKWKZZBPZQOZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-4-5-6-7-8-14(3)18-19(16,17)15-11-9-13(2)10-12-15/h4,9-12,14H,1,5-8H2,2-3H3.
What are the key properties of oct-7-en-2-yl 4-methylbenzenesulfonate?
oct-7-en-2-yl 4-methylbenzenesulfonate has a molecular weight of 282.41 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oct-7-en-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 123961588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).