benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate

C23H24O6S2 — CID 172723789

IUPACbenzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
SMILESCOC(=O)Oc1ccc([S+](C)Cc2ccccc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H17O3S.C7H8O3S/c1-18-16(17)19-14-8-10-15(11-9-14)20(2)12-13-6-4-3-5-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-11H,12H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyGWGLQJWARIEKEO-UHFFFAOYSA-M
MW460.57 g/mol
LogP4.54
Rot. Bonds5

About benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate

benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate (PubChem CID 172723789) has the molecular formula C23H24O6S2 and a molecular weight of 460.57 g/mol. Its IUPAC name is benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebenzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
PubChem CID172723789
Molecular FormulaC23H24O6S2
Molecular Weight460.57 g/mol
Exact Mass460.10
IUPAC Namebenzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
SMILESCOC(=O)Oc1ccc([S+](C)Cc2ccccc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H17O3S.C7H8O3S/c1-18-16(17)19-14-8-10-15(11-9-14)20(2)12-13-6-4-3-5-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-11H,12H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyGWGLQJWARIEKEO-UHFFFAOYSA-M
XLogP4.54
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.54
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': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate
CID 172680983
(4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium
CID 87630302
hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
CID 162338920
benzene;1-(4-ethoxyphenyl)sulfonyl-4-methylbenzene;[4-(4-ethoxyphenyl)sulfonylphenyl] methyl carbonate
CID 159893147
methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium
CID 142301408
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782
benzyl (4-methylphenyl) carbonate
CID 118690287
4-(4-hydroxyphenyl)phenol;methyl [4-(4-methylphenyl)phenyl] carbonate
CID 161066269
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
[(1S)-2-carboxy-1-(4-methoxyphenyl)ethyl]azanium;4-methylbenzenesulfonate
CID 139066623
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838

Frequently Asked Questions

What is the IUPAC name of benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate?
The IUPAC name of benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate (CID 172723789) is benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate?
The canonical SMILES for benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate is COC(=O)Oc1ccc([S+](C)Cc2ccccc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate?
The InChIKey is GWGLQJWARIEKEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17O3S.C7H8O3S/c1-18-16(17)19-14-8-10-15(11-9-14)20(2)12-13-6-4-3-5-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-11H,12H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate?
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate has a molecular weight of 460.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 172723789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).