[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane

C23H22O5S — CID 144914302

IUPAC[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C)cc3C)cc2)cc1.S
InChIInChI=1S/C23H20O5.H2S/c1-15-4-13-21(16(2)14-15)28-23(25)18-7-11-20(12-8-18)27-22(24)17-5-9-19(26-3)10-6-17;/h4-14H,1-3H3;1H2
InChIKeyXEWVWVQKCKFCLW-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.86
Rot. Bonds5

About [4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane

[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane (PubChem CID 144914302) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is [4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane.

Molecular Properties

Compound Name[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
PubChem CID144914302
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane
SMILESCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C)cc3C)cc2)cc1.S
InChIInChI=1S/C23H20O5.H2S/c1-15-4-13-21(16(2)14-15)28-23(25)18-7-11-20(12-8-18)27-22(24)17-5-9-19(26-3)10-6-17;/h4-14H,1-3H3;1H2
InChIKeyXEWVWVQKCKFCLW-UHFFFAOYSA-N
XLogP4.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl] 4-methoxybenzoate
CID 102345178
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[4-(4-hydroxybenzoyl)oxy-2-methylphenyl] 4-methylbenzoate
CID 54342277
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
(2,4-dimethylphenyl) pyridine-4-carboxylate
CID 836824
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
[4-[(4-methoxyphenoxy)methoxy]-3-methylphenyl] 4-methoxybenzoate
CID 89477375

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane?
The IUPAC name of [4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane (CID 144914302) is [4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane.
What is the SMILES notation for [4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane?
The canonical SMILES for [4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane is COc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C)cc3C)cc2)cc1.S.
What is the InChIKey of [4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane?
The InChIKey is XEWVWVQKCKFCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O5.H2S/c1-15-4-13-21(16(2)14-15)28-23(25)18-7-11-20(12-8-18)27-22(24)17-5-9-19(26-3)10-6-17;/h4-14H,1-3H3;1H2.
What are the key properties of [4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane?
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane has a molecular weight of 410.49 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenoxy)carbonylphenyl] 4-methoxybenzoate;sulfane is sourced from PubChem (CID 144914302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).