[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate

C14H20O3S — CID 71682114

IUPAC[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
SMILESC=CCCC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3S/c1-4-5-6-7-13(3)17-18(15,16)14-10-8-12(2)9-11-14/h4,8-11,13H,1,5-7H2,2-3H3/t13-/m1/s1
InChIKeyWZUOQSPDUSXKII-CYBMUJFWSA-N
MW268.38 g/mol
LogP3.45
Rot. Bonds7

About [(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate

[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 71682114) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is [(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
PubChem CID71682114
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate
SMILESC=CCCC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O3S/c1-4-5-6-7-13(3)17-18(15,16)14-10-8-12(2)9-11-14/h4,8-11,13H,1,5-7H2,2-3H3/t13-/m1/s1
InChIKeyWZUOQSPDUSXKII-CYBMUJFWSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.45
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

oct-7-en-2-yl 4-methylbenzenesulfonate
CID 123961588
[(2S)-oct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90399722
[(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90389716
[(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
3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate
CID 15155889
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11070409
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418

Frequently Asked Questions

What is the IUPAC name of [(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate (CID 71682114) is [(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate is C=CCCC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is WZUOQSPDUSXKII-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20O3S/c1-4-5-6-7-13(3)17-18(15,16)14-10-8-12(2)9-11-14/h4,8-11,13H,1,5-7H2,2-3H3/t13-/m1/s1.
What are the key properties of [(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate?
[(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 268.38 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-hept-6-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 71682114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).