3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate

C23H30O6S2 — CID 15155889

IUPAC3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate
SMILESC=CCCCCC(CCOS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30O6S2/c1-4-5-6-7-8-21(29-31(26,27)23-15-11-20(3)12-16-23)17-18-28-30(24,25)22-13-9-19(2)10-14-22/h4,9-16,21H,1,5-8,17-18H2,2-3H3
InChIKeyNGCUYPRBEKEROY-UHFFFAOYSA-N
MW466.62 g/mol
LogP4.92
Rot. Bonds13

About 3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate

3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate (PubChem CID 15155889) has the molecular formula C23H30O6S2 and a molecular weight of 466.62 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate
PubChem CID15155889
Molecular FormulaC23H30O6S2
Molecular Weight466.62 g/mol
Exact Mass466.15
IUPAC Name3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate
SMILESC=CCCCCC(CCOS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H30O6S2/c1-4-5-6-7-8-21(29-31(26,27)23-15-11-20(3)12-16-23)17-18-28-30(24,25)22-13-9-19(2)10-14-22/h4,9-16,21H,1,5-8,17-18H2,2-3H3
InChIKeyNGCUYPRBEKEROY-UHFFFAOYSA-N
XLogP4.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-hept-6-en-2-yl] 4-methylbenzenesulfonate
CID 71682114
[(2R,6R)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11070409
[(2R,6S)-2,6-dimethyloctadec-17-enyl] 4-methylbenzenesulfonate
CID 11059426
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
[(5R)-5-methylnon-8-en-3-yl] 4-methylbenzenesulfonate
CID 89156244
[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051
[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379050
1-phenylpent-4-enyl 4-methylbenzenesulfonate
CID 11174533

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate (CID 15155889) is 3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate is C=CCCCCC(CCOS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate?
The InChIKey is NGCUYPRBEKEROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6S2/c1-4-5-6-7-8-21(29-31(26,27)23-15-11-20(3)12-16-23)17-18-28-30(24,25)22-13-9-19(2)10-14-22/h4,9-16,21H,1,5-8,17-18H2,2-3H3.
What are the key properties of 3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate?
3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate has a molecular weight of 466.62 g/mol, XLogP of 4.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15155889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).