(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium

C24H25O3S+ — CID 171721840

IUPAC(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
SMILESCOC(=O)c1ccc([S+](c2ccccc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H25O3S/c1-24(2,3)27-19-12-16-22(17-13-19)28(20-8-6-5-7-9-20)21-14-10-18(11-15-21)23(25)26-4/h5-17H,1-4H3/q+1
InChIKeyKMNUWTRJTBDQRJ-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.75
Rot. Bonds5

About (4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium

(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium (PubChem CID 171721840) has the molecular formula C24H25O3S+ and a molecular weight of 393.53 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
PubChem CID171721840
Molecular FormulaC24H25O3S+
Molecular Weight393.53 g/mol
Exact Mass393.15
IUPAC Name(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
SMILESCOC(=O)c1ccc([S+](c2ccccc2)c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C24H25O3S/c1-24(2,3)27-19-12-16-22(17-13-19)28(20-8-6-5-7-9-20)21-14-10-18(11-15-21)23(25)26-4/h5-17H,1-4H3/q+1
InChIKeyKMNUWTRJTBDQRJ-UHFFFAOYSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.75
H-Bond Donors ≤ 50
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
bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
CID 159429965
(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 171721849
hexafluoroarsenic(1-);[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 23133025
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
(4-hydroxy-3,5-dimethylphenyl)-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 164747017
[3,5-bis(methoxycarbonyl)phenyl]-diphenylsulfanium
CID 171721708
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
4-fluorobenzoate;tris[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium
CID 161388357
[4-(cyclohexanecarbonyloxy)phenyl]-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 164747326
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxybenzoate
CID 174723756

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium?
The IUPAC name of (4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium (CID 171721840) is (4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium.
What is the SMILES notation for (4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium?
The canonical SMILES for (4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium is COC(=O)c1ccc([S+](c2ccccc2)c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium?
The InChIKey is KMNUWTRJTBDQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25O3S/c1-24(2,3)27-19-12-16-22(17-13-19)28(20-8-6-5-7-9-20)21-14-10-18(11-15-21)23(25)26-4/h5-17H,1-4H3/q+1.
What are the key properties of (4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium?
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium has a molecular weight of 393.53 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 171721840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).