benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate

C25H36O4S2 — CID 23326754

IUPACbenzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate
SMILESCC[S+](CCCCCC1CCCO1)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H29OS.C7H8O3S/c1-2-20(16-17-10-5-3-6-11-17)15-8-4-7-12-18-13-9-14-19-18;1-6-2-4-7(5-3-6)11(8,9)10/h3,5-6,10-11,18H,2,4,7-9,12-16H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyXOXDIFRZQGYIBN-UHFFFAOYSA-M
MW464.69 g/mol
LogP5.46
Rot. Bonds10

About benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate

benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate (PubChem CID 23326754) has the molecular formula C25H36O4S2 and a molecular weight of 464.69 g/mol. Its IUPAC name is benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebenzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate
PubChem CID23326754
Molecular FormulaC25H36O4S2
Molecular Weight464.69 g/mol
Exact Mass464.21
IUPAC Namebenzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate
SMILESCC[S+](CCCCCC1CCCO1)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H29OS.C7H8O3S/c1-2-20(16-17-10-5-3-6-11-17)15-8-4-7-12-18-13-9-14-19-18;1-6-2-4-7(5-3-6)11(8,9)10/h3,5-6,10-11,18H,2,4,7-9,12-16H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyXOXDIFRZQGYIBN-UHFFFAOYSA-M
XLogP5.46
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate?
The IUPAC name of benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate (CID 23326754) is benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate is CC[S+](CCCCCC1CCCO1)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate?
The InChIKey is XOXDIFRZQGYIBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H29OS.C7H8O3S/c1-2-20(16-17-10-5-3-6-11-17)15-8-4-7-12-18-13-9-14-19-18;1-6-2-4-7(5-3-6)11(8,9)10/h3,5-6,10-11,18H,2,4,7-9,12-16H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate?
benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate has a molecular weight of 464.69 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethyl-[5-(oxolan-2-yl)pentyl]sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 23326754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).