6-methylhept-5-en-2-yl 4-methylbenzenesulfonate

C15H22O3S — CID 13213644

IUPAC6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
SMILESCC(C)=CCCC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O3S/c1-12(2)6-5-7-14(4)18-19(16,17)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3
InChIKeyYQUVVXHOSZUKBR-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.84
Rot. Bonds6

About 6-methylhept-5-en-2-yl 4-methylbenzenesulfonate

6-methylhept-5-en-2-yl 4-methylbenzenesulfonate (PubChem CID 13213644) has the molecular formula C15H22O3S and a molecular weight of 282.41 g/mol. Its IUPAC name is 6-methylhept-5-en-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
PubChem CID13213644
Molecular FormulaC15H22O3S
Molecular Weight282.41 g/mol
Exact Mass282.13
IUPAC Name6-methylhept-5-en-2-yl 4-methylbenzenesulfonate
SMILESCC(C)=CCCC(C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O3S/c1-12(2)6-5-7-14(4)18-19(16,17)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3
InChIKeyYQUVVXHOSZUKBR-UHFFFAOYSA-N
XLogP3.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': '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
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
(1,1-dideuterio-3,7,11-trimethyldodec-10-enyl) 4-methylbenzenesulfonate
CID 11326547
[(2R)-8-methoxyoct-7-en-2-yl] 4-methylbenzenesulfonate
CID 90389716
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butan-2-yl 4-methylbenzenesulfonate
CID 143791774
butan-2-yl 4-methylbenzenesulfonate;tungsten
CID 58505309
[(3S,5R)-5,9-dimethyldec-8-en-3-yl] 4-bromobenzenesulfonate
CID 122217656
[(2S)-4-(benzenesulfonyl)butan-2-yl] 4-methylbenzenesulfonate
CID 10690392

Frequently Asked Questions

What is the IUPAC name of 6-methylhept-5-en-2-yl 4-methylbenzenesulfonate?
The IUPAC name of 6-methylhept-5-en-2-yl 4-methylbenzenesulfonate (CID 13213644) is 6-methylhept-5-en-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-methylhept-5-en-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for 6-methylhept-5-en-2-yl 4-methylbenzenesulfonate is CC(C)=CCCC(C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 6-methylhept-5-en-2-yl 4-methylbenzenesulfonate?
The InChIKey is YQUVVXHOSZUKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3S/c1-12(2)6-5-7-14(4)18-19(16,17)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3.
What are the key properties of 6-methylhept-5-en-2-yl 4-methylbenzenesulfonate?
6-methylhept-5-en-2-yl 4-methylbenzenesulfonate has a molecular weight of 282.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-5-en-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 13213644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).