2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate

C22H28O6S2 — CID 3062272

IUPAC2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate
SMILESC[S+](CCOC(=O)c1ccccc1)CC1CCCO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H21O3S.C7H8O3S/c1-19(12-14-8-5-9-17-14)11-10-18-15(16)13-6-3-2-4-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,14H,5,8-12H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMNCJTBJIWOEZPV-UHFFFAOYSA-M
MW452.59 g/mol
LogP3.17
Rot. Bonds7

About 2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate

2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate (PubChem CID 3062272) has the molecular formula C22H28O6S2 and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate
PubChem CID3062272
Molecular FormulaC22H28O6S2
Molecular Weight452.59 g/mol
Exact Mass452.13
IUPAC Name2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate
SMILESC[S+](CCOC(=O)c1ccccc1)CC1CCCO1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H21O3S.C7H8O3S/c1-19(12-14-8-5-9-17-14)11-10-18-15(16)13-6-3-2-4-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,14H,5,8-12H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyMNCJTBJIWOEZPV-UHFFFAOYSA-M
XLogP3.17
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42983106
ethyl 4-[2-[(2R)-oxolan-2-yl]ethylsulfamoyl]benzoate
CID 94814688
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
CID 67831288
(4-methylphenyl)methyl 3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 7976761
[(2R)-oxolan-2-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2375035
2-O-(oxolan-2-ylmethyl) 1-O-propyl benzene-1,2-dicarboxylate
CID 6421085
[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
CID 139633323
hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
CID 162338920
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
2-[(2R)-oxolan-2-yl]ethyl 4-nitrobenzoate
CID 96528425
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
3-(N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 112760521

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate?
The IUPAC name of 2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate (CID 3062272) is 2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for 2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate is C[S+](CCOC(=O)c1ccccc1)CC1CCCO1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate?
The InChIKey is MNCJTBJIWOEZPV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21O3S.C7H8O3S/c1-19(12-14-8-5-9-17-14)11-10-18-15(16)13-6-3-2-4-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,14H,5,8-12H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate?
2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate has a molecular weight of 452.59 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethyl-methyl-(oxolan-2-ylmethyl)sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 3062272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).