[1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate

C24H30O5S2 — CID 10004557

IUPAC[1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate
SMILESC=CC(CC(COC1CCCCO1)OS(=O)(=O)c1ccc(C)cc1)Sc1ccccc1
InChIInChI=1S/C24H30O5S2/c1-3-21(30-22-9-5-4-6-10-22)17-20(18-28-24-11-7-8-16-27-24)29-31(25,26)23-14-12-19(2)13-15-23/h3-6,9-10,12-15,20-21,24H,1,7-8,11,16-18H2,2H3
InChIKeyWTLOXJJKLFJJSD-UHFFFAOYSA-N
MW462.63 g/mol
LogP5.35
Rot. Bonds11

About [1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate

[1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 10004557) has the molecular formula C24H30O5S2 and a molecular weight of 462.63 g/mol. Its IUPAC name is [1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate
PubChem CID10004557
Molecular FormulaC24H30O5S2
Molecular Weight462.63 g/mol
Exact Mass462.15
IUPAC Name[1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate
SMILESC=CC(CC(COC1CCCCO1)OS(=O)(=O)c1ccc(C)cc1)Sc1ccccc1
InChIInChI=1S/C24H30O5S2/c1-3-21(30-22-9-5-4-6-10-22)17-20(18-28-24-11-7-8-16-27-24)29-31(25,26)23-14-12-19(2)13-15-23/h3-6,9-10,12-15,20-21,24H,1,7-8,11,16-18H2,2H3
InChIKeyWTLOXJJKLFJJSD-UHFFFAOYSA-N
XLogP5.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(2-(2-((tetrahydro-2H-pyran-2-yl)oxy)ethoxy)ethoxy)ethyl 4-methylbenzenesulfonate
CID 10500486
[6-Methoxy-3,4-bis-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 359615
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
2-({1,3-Bis[(4-methylbenzenesulfonyl)oxy]propan-2-yl}oxy)oxane
CID 2737268
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
2-(Benzenesulfonyl)heptan-3-yl 4-methylbenzenesulfonate
CID 12776927
(2R)-2-(tetrahydro-2H-pyran-2-yloxy)propyl 4-methylbenzenesulfonate
CID 12778177
Tos-PEG4-THP
CID 13558887
[6-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 4-methylbenzenesulfonate
CID 298274
2-[2-[2-(4-Methylphenyl)sulfonylethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 3123163
(5S,6S)-2,2,4,4,6-pentamethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,3-dioxane
CID 9973667
methyl 2,6-di-O-tosyl-alpha-d-glucopyranoside
CID 10097572

Frequently Asked Questions

What is the IUPAC name of [1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate (CID 10004557) is [1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate is C=CC(CC(COC1CCCCO1)OS(=O)(=O)c1ccc(C)cc1)Sc1ccccc1.
What is the InChIKey of [1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is WTLOXJJKLFJJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5S2/c1-3-21(30-22-9-5-4-6-10-22)17-20(18-28-24-11-7-8-16-27-24)29-31(25,26)23-14-12-19(2)13-15-23/h3-6,9-10,12-15,20-21,24H,1,7-8,11,16-18H2,2H3.
What are the key properties of [1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate?
[1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 462.63 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-2-yloxy)-4-phenylsulfanylhex-5-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10004557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).