2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate

C18H19ClO5S — CID 7698513

IUPAC2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCCSc2ccc(Cl)cc2)c(OC)c1OC
InChIInChI=1S/C18H19ClO5S/c1-21-15-9-8-14(16(22-2)17(15)23-3)18(20)24-10-11-25-13-6-4-12(19)5-7-13/h4-9H,10-11H2,1-3H3
InChIKeyNHDYSDAAGISUQG-UHFFFAOYSA-N
MW382.87 g/mol
LogP4.31
Rot. Bonds8

About 2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate

2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate (PubChem CID 7698513) has the molecular formula C18H19ClO5S and a molecular weight of 382.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate
PubChem CID7698513
Molecular FormulaC18H19ClO5S
Molecular Weight382.87 g/mol
Exact Mass382.06
IUPAC Name2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCCSc2ccc(Cl)cc2)c(OC)c1OC
InChIInChI=1S/C18H19ClO5S/c1-21-15-9-8-14(16(22-2)17(15)23-3)18(20)24-10-11-25-13-6-4-12(19)5-7-13/h4-9H,10-11H2,1-3H3
InChIKeyNHDYSDAAGISUQG-UHFFFAOYSA-N
XLogP4.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
CID 139804932
2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate
CID 16523899
2-(4-chlorophenyl)sulfanylethyl 4-methoxy-3-nitrobenzoate
CID 7700870
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611441
2-(diethylamino)ethyl 2,3,4-trimethoxybenzoate;hydrochloride
CID 54609530
2-(4-chlorophenyl)sulfanylethyl 2-benzoylbenzoate
CID 7695819
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4792667
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8610264
N-(4-chlorophenyl)-2,3,4-trimethoxybenzamide
CID 4794471
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872230
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate?
The IUPAC name of 2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate (CID 7698513) is 2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate?
The canonical SMILES for 2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCCSc2ccc(Cl)cc2)c(OC)c1OC.
What is the InChIKey of 2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate?
The InChIKey is NHDYSDAAGISUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO5S/c1-21-15-9-8-14(16(22-2)17(15)23-3)18(20)24-10-11-25-13-6-4-12(19)5-7-13/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate?
2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate has a molecular weight of 382.87 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanylethyl 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 7698513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).