6-ethenoxyhexyl 4-methylbenzenesulfonate

C15H22O4S — CID 87605093

IUPAC6-ethenoxyhexyl 4-methylbenzenesulfonate
SMILESC=COCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O4S/c1-3-18-12-6-4-5-7-13-19-20(16,17)15-10-8-14(2)9-11-15/h3,8-11H,1,4-7,12-13H2,2H3
InChIKeyBDPFEUNCTWGUCY-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.42
Rot. Bonds10

About 6-ethenoxyhexyl 4-methylbenzenesulfonate

6-ethenoxyhexyl 4-methylbenzenesulfonate (PubChem CID 87605093) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 6-ethenoxyhexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-ethenoxyhexyl 4-methylbenzenesulfonate
PubChem CID87605093
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name6-ethenoxyhexyl 4-methylbenzenesulfonate
SMILESC=COCCCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H22O4S/c1-3-18-12-6-4-5-7-13-19-20(16,17)15-10-8-14(2)9-11-15/h3,8-11H,1,4-7,12-13H2,2H3
InChIKeyBDPFEUNCTWGUCY-UHFFFAOYSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.42
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

4-ethenoxybutyl 4-ethenylbenzenesulfonate
CID 20697219
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
trimethyl-[8-(4-methylphenyl)sulfonyloxyoctyl]azanium
CID 131715731
CID 59014857
CID 59014857
5-[(2-methylpropan-2-yl)oxy]pentyl 4-methylbenzenesulfonate
CID 21424144
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
oct-7-ynyl 4-methylbenzenesulfonate
CID 10779145
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
5-pyrimidin-2-yloxypentyl 4-methylbenzenesulfonate
CID 22675457

Frequently Asked Questions

What is the IUPAC name of 6-ethenoxyhexyl 4-methylbenzenesulfonate?
The IUPAC name of 6-ethenoxyhexyl 4-methylbenzenesulfonate (CID 87605093) is 6-ethenoxyhexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-ethenoxyhexyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-ethenoxyhexyl 4-methylbenzenesulfonate is C=COCCCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 6-ethenoxyhexyl 4-methylbenzenesulfonate?
The InChIKey is BDPFEUNCTWGUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-3-18-12-6-4-5-7-13-19-20(16,17)15-10-8-14(2)9-11-15/h3,8-11H,1,4-7,12-13H2,2H3.
What are the key properties of 6-ethenoxyhexyl 4-methylbenzenesulfonate?
6-ethenoxyhexyl 4-methylbenzenesulfonate has a molecular weight of 298.40 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenoxyhexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87605093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).