2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate

C16H11F5O3S — CID 91721147

IUPAC2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate
SMILESCSc1cccc(C(=O)OCCOc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C16H11F5O3S/c1-25-9-4-2-3-8(7-9)16(22)24-6-5-23-15-13(20)11(18)10(17)12(19)14(15)21/h2-4,7H,5-6H2,1H3
InChIKeyIBYFVLGCBXUHNB-UHFFFAOYSA-N
MW378.32 g/mol
LogP4.34
Rot. Bonds6

About 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate

2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate (PubChem CID 91721147) has the molecular formula C16H11F5O3S and a molecular weight of 378.32 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate
PubChem CID91721147
Molecular FormulaC16H11F5O3S
Molecular Weight378.32 g/mol
Exact Mass378.03
IUPAC Name2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate
SMILESCSc1cccc(C(=O)OCCOc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C16H11F5O3S/c1-25-9-4-2-3-8(7-9)16(22)24-6-5-23-15-13(20)11(18)10(17)12(19)14(15)21/h2-4,7H,5-6H2,1H3
InChIKeyIBYFVLGCBXUHNB-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
CID 10288374
Phenyl 3-methylsulfonylbenzoate
CID 2668356
[2-(4-Methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 9100954
4-Acetyl-2-(methylthio)phenyl benzoate
CID 13961060
2-(2-Fluorophenoxy)ethyl 4-methylbenzoate
CID 2363713
(2,4-Difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate
CID 2798670
Benzoic acid 3-methyl-4-(1,3,3,3-tetrafluoro-2-methoxycarbonyl-propenylsulfanyl)-phenyl ester
CID 5292343
3-Methoxybenzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91715324
2-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721145
4-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721146
3-(Methylthio)benzoic acid, 2,3,4,5-tetrafluorobenzyl ester
CID 91723998
(R)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoate
CID 162623319

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate (CID 91721147) is 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate is CSc1cccc(C(=O)OCCOc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate?
The InChIKey is IBYFVLGCBXUHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O3S/c1-25-9-4-2-3-8(7-9)16(22)24-6-5-23-15-13(20)11(18)10(17)12(19)14(15)21/h2-4,7H,5-6H2,1H3.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate?
2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate has a molecular weight of 378.32 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 3-methylsulfanylbenzoate is sourced from PubChem (CID 91721147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).