2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate

C18H19FO5S — CID 8753731

IUPAC2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCCSc2ccccc2F)cc1OC
InChIInChI=1S/C18H19FO5S/c1-21-14-11-16(23-3)15(22-2)10-12(14)18(20)24-8-9-25-17-7-5-4-6-13(17)19/h4-7,10-11H,8-9H2,1-3H3
InChIKeyIOVZOEJLMRXOLF-UHFFFAOYSA-N
MW366.41 g/mol
LogP3.80
Rot. Bonds8

About 2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate

2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate (PubChem CID 8753731) has the molecular formula C18H19FO5S and a molecular weight of 366.41 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate
PubChem CID8753731
Molecular FormulaC18H19FO5S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)OCCSc2ccccc2F)cc1OC
InChIInChI=1S/C18H19FO5S/c1-21-14-11-16(23-3)15(22-2)10-12(14)18(20)24-8-9-25-17-7-5-4-6-13(17)19/h4-7,10-11H,8-9H2,1-3H3
InChIKeyIOVZOEJLMRXOLF-UHFFFAOYSA-N
XLogP3.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.80
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-hydroxyethyl 2,4,5-trimethoxybenzoate
CID 35514388
[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566490
2-(2-fluorophenyl)sulfanylethyl 2-phenylquinoline-4-carboxylate
CID 7866960
2-[2-(2-fluorophenyl)sulfanylethoxy]benzamide
CID 7702018
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
2-(2-fluorophenyl)sulfanylethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721283
2-methylsulfanylethyl 3-(2-fluorophenyl)sulfanylpropanoate
CID 78832599
2-[2-(2-fluorophenyl)sulfanylethoxy]aniline
CID 43174494
2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate
CID 2488036
N'-[2-(2-fluorophenyl)sulfanylacetyl]-2,4-dimethoxybenzohydrazide
CID 9418010
pyridin-2-ylmethyl 2,4,5-trimethoxybenzoate
CID 43008926
1-(3-fluoro-4-methoxyphenyl)-3-(2-fluorophenyl)sulfanylpropan-2-one
CID 66052472

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate?
The IUPAC name of 2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate (CID 8753731) is 2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate?
The canonical SMILES for 2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)OCCSc2ccccc2F)cc1OC.
What is the InChIKey of 2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate?
The InChIKey is IOVZOEJLMRXOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO5S/c1-21-14-11-16(23-3)15(22-2)10-12(14)18(20)24-8-9-25-17-7-5-4-6-13(17)19/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate?
2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate has a molecular weight of 366.41 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanylethyl 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 8753731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).