methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate

C26H28O4S4 — CID 141030342

IUPACmethyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2cc(SC)cc(SC)c2)c1OCc1cc(SC)cc(SC)c1
InChIInChI=1S/C26H28O4S4/c1-28-26(27)23-7-6-8-24(29-15-17-9-19(31-2)13-20(10-17)32-3)25(23)30-16-18-11-21(33-4)14-22(12-18)34-5/h6-14H,15-16H2,1-5H3
InChIKeyDJQXMTZWBZQYBR-UHFFFAOYSA-N
MW532.77 g/mol
LogP7.52
Rot. Bonds11

About methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate

methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate (PubChem CID 141030342) has the molecular formula C26H28O4S4 and a molecular weight of 532.77 g/mol. Its IUPAC name is methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate
PubChem CID141030342
Molecular FormulaC26H28O4S4
Molecular Weight532.77 g/mol
Exact Mass532.09
IUPAC Namemethyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate
SMILESCOC(=O)c1cccc(OCc2cc(SC)cc(SC)c2)c1OCc1cc(SC)cc(SC)c1
InChIInChI=1S/C26H28O4S4/c1-28-26(27)23-7-6-8-24(29-15-17-9-19(31-2)13-20(10-17)32-3)25(23)30-16-18-11-21(33-4)14-22(12-18)34-5/h6-14H,15-16H2,1-5H3
InChIKeyDJQXMTZWBZQYBR-UHFFFAOYSA-N
XLogP7.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 5-[(2-carbamoyl-6-methoxyphenoxy)methyl]-2-fluorobenzoate
CID 58663013
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720
methyl 2-ethoxy-3-methoxybenzoate
CID 45094190
methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 19929834
dimethyl 3,4-bis[(3-hydroxyphenyl)methoxy]benzene-1,2-dicarboxylate
CID 139783928
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
methyl 2-[[4-[(2-acetylphenoxy)methyl]phenyl]methoxy]benzoate
CID 59575964
dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
CID 66906596
methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
CID 13255232

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate?
The IUPAC name of methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate (CID 141030342) is methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate.
What is the SMILES notation for methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate?
The canonical SMILES for methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate is COC(=O)c1cccc(OCc2cc(SC)cc(SC)c2)c1OCc1cc(SC)cc(SC)c1.
What is the InChIKey of methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate?
The InChIKey is DJQXMTZWBZQYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O4S4/c1-28-26(27)23-7-6-8-24(29-15-17-9-19(31-2)13-20(10-17)32-3)25(23)30-16-18-11-21(33-4)14-22(12-18)34-5/h6-14H,15-16H2,1-5H3.
What are the key properties of methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate?
methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate has a molecular weight of 532.77 g/mol, XLogP of 7.52, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-bis[[3,5-bis(methylsulfanyl)phenyl]methoxy]benzoate is sourced from PubChem (CID 141030342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).