(2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate

C16H18O3S — CID 22090857

IUPAC(2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate
SMILESC=C1C=CCC(=C)C1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18O3S/c1-12-7-9-15(10-8-12)20(17,18)19-11-16-13(2)5-4-6-14(16)3/h4-5,7-10,16H,2-3,6,11H2,1H3
InChIKeyLUSQZEASEZBPND-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.39
Rot. Bonds4

About (2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate

(2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate (PubChem CID 22090857) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate
PubChem CID22090857
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate
SMILESC=C1C=CCC(=C)C1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18O3S/c1-12-7-9-15(10-8-12)20(17,18)19-11-16-13(2)5-4-6-14(16)3/h4-5,7-10,16H,2-3,6,11H2,1H3
InChIKeyLUSQZEASEZBPND-UHFFFAOYSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.39
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)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
[(1R)-3-fluorocyclohexa-2,4-dien-1-yl]methyl 4-methylbenzenesulfonate
CID 174330496
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
cyclohexa-2,4-dien-1-ylmethyl 4-methylbenzenesulfonate
CID 174450649
[(1S,2S,3R,4S)-3-[(4-methylphenyl)sulfonyloxymethyl]-7-propan-2-ylidene-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
CID 98156354

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate (CID 22090857) is (2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate is C=C1C=CCC(=C)C1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is LUSQZEASEZBPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-12-7-9-15(10-8-12)20(17,18)19-11-16-13(2)5-4-6-14(16)3/h4-5,7-10,16H,2-3,6,11H2,1H3.
What are the key properties of (2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate?
(2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 290.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylidenecyclohex-3-en-1-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22090857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).