benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate

C22H30O7S2 — CID 160865690

IUPACbenzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate
SMILESCOC(C)CCOC(=O)C[S+](C)Cc1ccccc1.O=S(=O)([O-])OCc1ccccc1
InChIInChI=1S/C15H23O3S.C7H8O4S/c1-13(17-2)9-10-18-15(16)12-19(3)11-14-7-5-4-6-8-14;8-12(9,10)11-6-7-4-2-1-3-5-7/h4-8,13H,9-12H2,1-3H3;1-5H,6H2,(H,8,9,10)/q+1;/p-1
InChIKeySLBYTHUHBUBOCC-UHFFFAOYSA-M
MW470.61 g/mol
LogP3.07
Rot. Bonds11

About benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate

benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate (PubChem CID 160865690) has the molecular formula C22H30O7S2 and a molecular weight of 470.61 g/mol. Its IUPAC name is benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate.

Molecular Properties

Compound Namebenzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate
PubChem CID160865690
Molecular FormulaC22H30O7S2
Molecular Weight470.61 g/mol
Exact Mass470.14
IUPAC Namebenzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate
SMILESCOC(C)CCOC(=O)C[S+](C)Cc1ccccc1.O=S(=O)([O-])OCc1ccccc1
InChIInChI=1S/C15H23O3S.C7H8O4S/c1-13(17-2)9-10-18-15(16)12-19(3)11-14-7-5-4-6-8-14;8-12(9,10)11-6-7-4-2-1-3-5-7/h4-8,13H,9-12H2,1-3H3;1-5H,6H2,(H,8,9,10)/q+1;/p-1
InChIKeySLBYTHUHBUBOCC-UHFFFAOYSA-M
XLogP3.07
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium
CID 157101968
1-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate
CID 158233410
3-methylbutyl 2-phenylacetate
CID 7600
benzyl 2-benzyl-5-phenylmethoxyhexanoate
CID 176961761
ethyl-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 139915926
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
benzyl 3-hydroxybutyl carbonate
CID 15121666
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
4-methoxypentyl benzoate
CID 177401647
benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate
CID 161046977
benzyl 3,4-dimethylhexanoate
CID 123356915

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate?
The IUPAC name of benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate (CID 160865690) is benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate.
What is the SMILES notation for benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate?
The canonical SMILES for benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate is COC(C)CCOC(=O)C[S+](C)Cc1ccccc1.O=S(=O)([O-])OCc1ccccc1.
What is the InChIKey of benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate?
The InChIKey is SLBYTHUHBUBOCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23O3S.C7H8O4S/c1-13(17-2)9-10-18-15(16)12-19(3)11-14-7-5-4-6-8-14;8-12(9,10)11-6-7-4-2-1-3-5-7/h4-8,13H,9-12H2,1-3H3;1-5H,6H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate?
benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate has a molecular weight of 470.61 g/mol, XLogP of 3.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate is sourced from PubChem (CID 160865690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).