benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate

C17H20O6S2 — CID 172680983

IUPACbenzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate
SMILESCOC(=O)Oc1ccc([S+](C)Cc2ccccc2)cc1.CS(=O)(=O)[O-]
InChIInChI=1S/C16H17O3S.CH4O3S/c1-18-16(17)19-14-8-10-15(11-9-14)20(2)12-13-6-4-3-5-7-13;1-5(2,3)4/h3-11H,12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAJVVIMPDWDCZBS-UHFFFAOYSA-M
MW384.48 g/mol
LogP2.80
Rot. Bonds4

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

benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate (PubChem CID 172680983) has the molecular formula C17H20O6S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate.

Molecular Properties

Compound Namebenzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate
PubChem CID172680983
Molecular FormulaC17H20O6S2
Molecular Weight384.48 g/mol
Exact Mass384.07
IUPAC Namebenzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate
SMILESCOC(=O)Oc1ccc([S+](C)Cc2ccccc2)cc1.CS(=O)(=O)[O-]
InChIInChI=1S/C16H17O3S.CH4O3S/c1-18-16(17)19-14-8-10-15(11-9-14)20(2)12-13-6-4-3-5-7-13;1-5(2,3)4/h3-11H,12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyAJVVIMPDWDCZBS-UHFFFAOYSA-M
XLogP2.80
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.80
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'}

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Related Compounds

benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
CID 172723789
benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate
CID 161263082
benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate
CID 158233410
methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium
CID 142301408
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
methyl (4-phenoxyphenyl) carbonate
CID 19704468
(4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium
CID 87630302
benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate
CID 160941441
benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate
CID 159955648
benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate
CID 161221700
benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159733271

Frequently Asked Questions

What is the IUPAC name of benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate?
The IUPAC name of benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate (CID 172680983) is benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate.
What is the SMILES notation for benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate?
The canonical SMILES for benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate is COC(=O)Oc1ccc([S+](C)Cc2ccccc2)cc1.CS(=O)(=O)[O-].
What is the InChIKey of benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate?
The InChIKey is AJVVIMPDWDCZBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17O3S.CH4O3S/c1-18-16(17)19-14-8-10-15(11-9-14)20(2)12-13-6-4-3-5-7-13;1-5(2,3)4/h3-11H,12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate?
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate has a molecular weight of 384.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate is sourced from PubChem (CID 172680983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).