[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate

C22H26O6S2 — CID 15321034

IUPAC[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
SMILESC=C(CCOS(=O)(=O)c1ccc(C)cc1)C(=C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26O6S2/c1-17-5-9-21(10-6-17)29(23,24)27-15-13-19(3)20(4)14-16-28-30(25,26)22-11-7-18(2)8-12-22/h5-12H,3-4,13-16H2,1-2H3
InChIKeyWWSXNMBNCNXNKS-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.31
Rot. Bonds11

About [3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate

[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate (PubChem CID 15321034) has the molecular formula C22H26O6S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is [3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
PubChem CID15321034
Molecular FormulaC22H26O6S2
Molecular Weight450.58 g/mol
Exact Mass450.12
IUPAC Name[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
SMILESC=C(CCOS(=O)(=O)c1ccc(C)cc1)C(=C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H26O6S2/c1-17-5-9-21(10-6-17)29(23,24)27-15-13-19(3)20(4)14-16-28-30(25,26)22-11-7-18(2)8-12-22/h5-12H,3-4,13-16H2,1-2H3
InChIKeyWWSXNMBNCNXNKS-UHFFFAOYSA-N
XLogP4.31
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
3-trimethylsilylpent-3-enyl 4-methylbenzenesulfonate
CID 3756557
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847

Frequently Asked Questions

What is the IUPAC name of [3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate?
The IUPAC name of [3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate (CID 15321034) is [3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate is C=C(CCOS(=O)(=O)c1ccc(C)cc1)C(=C)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate?
The InChIKey is WWSXNMBNCNXNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6S2/c1-17-5-9-21(10-6-17)29(23,24)27-15-13-19(3)20(4)14-16-28-30(25,26)22-11-7-18(2)8-12-22/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of [3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate?
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate has a molecular weight of 450.58 g/mol, XLogP of 4.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 15321034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).