methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate

C26H22O9S — CID 144750322

IUPACmethyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate
SMILESCOC(=O)c1c(OC(=O)c2ccc(OC)cc2)ccc(OC(=O)c2ccc(OC)cc2)c1C(=O)SC
InChIInChI=1S/C26H22O9S/c1-31-17-9-5-15(6-10-17)23(27)34-19-13-14-20(22(26(30)36-4)21(19)25(29)33-3)35-24(28)16-7-11-18(32-2)12-8-16/h5-14H,1-4H3
InChIKeyNSXCHENYMSCHJO-UHFFFAOYSA-N
MW510.52 g/mol
LogP4.43
Rot. Bonds8

About methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate

methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate (PubChem CID 144750322) has the molecular formula C26H22O9S and a molecular weight of 510.52 g/mol. Its IUPAC name is methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate.

Molecular Properties

Compound Namemethyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate
PubChem CID144750322
Molecular FormulaC26H22O9S
Molecular Weight510.52 g/mol
Exact Mass510.10
IUPAC Namemethyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate
SMILESCOC(=O)c1c(OC(=O)c2ccc(OC)cc2)ccc(OC(=O)c2ccc(OC)cc2)c1C(=O)SC
InChIInChI=1S/C26H22O9S/c1-31-17-9-5-15(6-10-17)23(27)34-19-13-14-20(22(26(30)36-4)21(19)25(29)33-3)35-24(28)16-7-11-18(32-2)12-8-16/h5-14H,1-4H3
InChIKeyNSXCHENYMSCHJO-UHFFFAOYSA-N
XLogP4.43
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diphenyl 3,6-bis[(4-methoxybenzoyl)oxy]benzene-1,2-dicarboxylate
CID 144750320
1-O-methyl 2-O-phenyl 3-(4-methoxybenzoyl)oxy-6-(3-methylbenzoyl)oxybenzene-1,2-dicarboxylate
CID 144750310
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
[3-chloro-4-(4-methoxybenzoyl)oxyphenyl] 4-methoxybenzoate
CID 90331687
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(4-methoxyphenyl) 3-chloro-4-(4-methoxybenzoyl)oxybenzoate
CID 118425827
bis(1-benzoyl-7-methoxynaphthalen-2-yl) benzene-1,4-dicarboxylate
CID 139085404
formic acid;methyl 4-methoxybenzoate
CID 159779883
anisole;methyl 4-methoxybenzoate
CID 158093995
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate?
The IUPAC name of methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate (CID 144750322) is methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate.
What is the SMILES notation for methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate?
The canonical SMILES for methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate is COC(=O)c1c(OC(=O)c2ccc(OC)cc2)ccc(OC(=O)c2ccc(OC)cc2)c1C(=O)SC.
What is the InChIKey of methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate?
The InChIKey is NSXCHENYMSCHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O9S/c1-31-17-9-5-15(6-10-17)23(27)34-19-13-14-20(22(26(30)36-4)21(19)25(29)33-3)35-24(28)16-7-11-18(32-2)12-8-16/h5-14H,1-4H3.
What are the key properties of methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate?
methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate has a molecular weight of 510.52 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-bis[(4-methoxybenzoyl)oxy]-2-methylsulfanylcarbonylbenzoate is sourced from PubChem (CID 144750322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).