(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium

C22H21O3S+ — CID 164747017

IUPAC(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
SMILESCOC(=O)c1ccc([S+](c2ccccc2)c2cc(C)c(O)c(C)c2)cc1
InChIInChI=1S/C22H20O3S/c1-15-13-20(14-16(2)21(15)23)26(18-7-5-4-6-8-18)19-11-9-17(10-12-19)22(24)25-3/h4-14H,1-3H3/p+1
InChIKeyWJZZGPLZWYPKTR-UHFFFAOYSA-O
MW365.47 g/mol
LogP4.89
Rot. Bonds4

About (4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium

(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium (PubChem CID 164747017) has the molecular formula C22H21O3S+ and a molecular weight of 365.47 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium.

Molecular Properties

Compound Name(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
PubChem CID164747017
Molecular FormulaC22H21O3S+
Molecular Weight365.47 g/mol
Exact Mass365.12
IUPAC Name(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
SMILESCOC(=O)c1ccc([S+](c2ccccc2)c2cc(C)c(O)c(C)c2)cc1
InChIInChI=1S/C22H20O3S/c1-15-13-20(14-16(2)21(15)23)26(18-7-5-4-6-8-18)19-11-9-17(10-12-19)22(24)25-3/h4-14H,1-3H3/p+1
InChIKeyWJZZGPLZWYPKTR-UHFFFAOYSA-O
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 164747030
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium chloride
CID 172691925
(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide
CID 165110171
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
ethane;methoxymethane;methyl benzoate
CID 90999424

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium?
The IUPAC name of (4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium (CID 164747017) is (4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium.
What is the SMILES notation for (4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium?
The canonical SMILES for (4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium is COC(=O)c1ccc([S+](c2ccccc2)c2cc(C)c(O)c(C)c2)cc1.
What is the InChIKey of (4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium?
The InChIKey is WJZZGPLZWYPKTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20O3S/c1-15-13-20(14-16(2)21(15)23)26(18-7-5-4-6-8-18)19-11-9-17(10-12-19)22(24)25-3/h4-14H,1-3H3/p+1.
What are the key properties of (4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium?
(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium has a molecular weight of 365.47 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium is sourced from PubChem (CID 164747017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).