methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium

C23H23O3S+ — CID 142301408

IUPACmethyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium
SMILESCc1ccccc1C[S+](C)c1ccc(OC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H23O3S/c1-18-8-6-7-11-20(18)17-27(2)22-14-12-21(13-15-22)26-23(24)25-16-19-9-4-3-5-10-19/h3-15H,16-17H2,1-2H3/q+1
InChIKeyLDBLGGQRCKIOOY-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.52
Rot. Bonds6

About methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium

methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium (PubChem CID 142301408) has the molecular formula C23H23O3S+ and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium.

Molecular Properties

Compound Namemethyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium
PubChem CID142301408
Molecular FormulaC23H23O3S+
Molecular Weight379.50 g/mol
Exact Mass379.14
IUPAC Namemethyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium
SMILESCc1ccccc1C[S+](C)c1ccc(OC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H23O3S/c1-18-8-6-7-11-20(18)17-27(2)22-14-12-21(13-15-22)26-23(24)25-16-19-9-4-3-5-10-19/h3-15H,16-17H2,1-2H3/q+1
InChIKeyLDBLGGQRCKIOOY-UHFFFAOYSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4-methylphenyl) carbonate
CID 118690287
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate
CID 172680983
benzyl (4-formylphenyl) carbonate
CID 11334337
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
CID 172723789
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
(4-acetyloxyphenyl)-methyl-[(4-methylphenyl)methyl]sulfanium
CID 87630302
benzyl 4-acetyloxybenzoate
CID 734064
2-(2-methylphenyl)-N-phenylmethoxyacetamide
CID 32578031
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
(3,5-ditert-butylphenyl)methyl phenyl carbonate
CID 13267560
benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate
CID 134295416

Frequently Asked Questions

What is the IUPAC name of methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium?
The IUPAC name of methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium (CID 142301408) is methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium.
What is the SMILES notation for methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium?
The canonical SMILES for methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium is Cc1ccccc1C[S+](C)c1ccc(OC(=O)OCc2ccccc2)cc1.
What is the InChIKey of methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium?
The InChIKey is LDBLGGQRCKIOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O3S/c1-18-8-6-7-11-20(18)17-27(2)22-14-12-21(13-15-22)26-23(24)25-16-19-9-4-3-5-10-19/h3-15H,16-17H2,1-2H3/q+1.
What are the key properties of methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium?
methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium has a molecular weight of 379.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2-methylphenyl)methyl]-(4-phenylmethoxycarbonyloxyphenyl)sulfanium is sourced from PubChem (CID 142301408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).