[(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate

C16H24O4S — CID 90389716

IUPAC[(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate
SMILESCOC=CCCCC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O4S/c1-14-9-11-16(12-10-14)21(17,18)20-15(2)8-6-4-5-7-13-19-3/h7,9-13,15H,4-6,8H2,1-3H3/t15-/m1/s1
InChIKeyYTIDBIBNNNMBPO-OAHLLOKOSA-N
MW312.43 g/mol
LogP3.81
Rot. Bonds9

About [(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate

[(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 90389716) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is [(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate
PubChem CID90389716
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name[(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate
SMILESCOC=CCCCC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24O4S/c1-14-9-11-16(12-10-14)21(17,18)20-15(2)8-6-4-5-7-13-19-3/h7,9-13,15H,4-6,8H2,1-3H3/t15-/m1/s1
InChIKeyYTIDBIBNNNMBPO-OAHLLOKOSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

oct-7-en-2-yl 4-methylbenzenesulfonate
CID 123961588
[(2S)-oct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90399722
[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
CID 13213644
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392
methyl (3R)-3-(4-methylphenyl)sulfonyloxybutanoate
CID 10378536
[(2S)-1-[(2S)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 4-methylbenzenesulfonate
CID 124745313

Frequently Asked Questions

What is the IUPAC name of [(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate (CID 90389716) is [(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate is COC=CCCCC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is YTIDBIBNNNMBPO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24O4S/c1-14-9-11-16(12-10-14)21(17,18)20-15(2)8-6-4-5-7-13-19-3/h7,9-13,15H,4-6,8H2,1-3H3/t15-/m1/s1.
What are the key properties of [(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate?
[(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 312.43 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90389716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).