methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate

C20H24O6S — CID 130333007

IUPACmethyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate
SMILESCOCCOc1ccc(Sc2ccc(OCCOC)cc2C(=O)OC)cc1
InChIInChI=1S/C20H24O6S/c1-22-10-12-25-15-4-7-17(8-5-15)27-19-9-6-16(26-13-11-23-2)14-18(19)20(21)24-3/h4-9,14H,10-13H2,1-3H3
InChIKeyOYNNMFQVMCNWRO-UHFFFAOYSA-N
MW392.47 g/mol
LogP3.67
Rot. Bonds11

About methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate

methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate (PubChem CID 130333007) has the molecular formula C20H24O6S and a molecular weight of 392.47 g/mol. Its IUPAC name is methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate
PubChem CID130333007
Molecular FormulaC20H24O6S
Molecular Weight392.47 g/mol
Exact Mass392.13
IUPAC Namemethyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate
SMILESCOCCOc1ccc(Sc2ccc(OCCOC)cc2C(=O)OC)cc1
InChIInChI=1S/C20H24O6S/c1-22-10-12-25-15-4-7-17(8-5-15)27-19-9-6-16(26-13-11-23-2)14-18(19)20(21)24-3/h4-9,14H,10-13H2,1-3H3
InChIKeyOYNNMFQVMCNWRO-UHFFFAOYSA-N
XLogP3.67
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
methyl 4,5-dimethoxy-2-(4-methoxyphenyl)sulfanylbenzoate
CID 146311234
methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
methyl 4-(2-chloro-4-methoxyphenyl)sulfanylbenzoate
CID 91879021
1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene
CID 177307611
methyl 5-iodo-2-(4-nitrophenyl)sulfanylbenzoate
CID 91877768
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907
dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
CID 159988361

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate?
The IUPAC name of methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate (CID 130333007) is methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate.
What is the SMILES notation for methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate?
The canonical SMILES for methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate is COCCOc1ccc(Sc2ccc(OCCOC)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate?
The InChIKey is OYNNMFQVMCNWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6S/c1-22-10-12-25-15-4-7-17(8-5-15)27-19-9-6-16(26-13-11-23-2)14-18(19)20(21)24-3/h4-9,14H,10-13H2,1-3H3.
What are the key properties of methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate?
methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate has a molecular weight of 392.47 g/mol, XLogP of 3.67, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxyethoxy)-2-[4-(2-methoxyethoxy)phenyl]sulfanylbenzoate is sourced from PubChem (CID 130333007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).