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

C16H11F5O3S — CID 91721145

IUPAC2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H11F5O3S/c1-25-9-5-3-2-4-8(9)16(22)24-7-6-23-15-13(20)11(18)10(17)12(19)14(15)21/h2-5H,6-7H2,1H3
InChIKeyQBDCEFDPTWSTPV-UHFFFAOYSA-N
MW378.32 g/mol
LogP4.34
Rot. Bonds6

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

2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2-methylsulfanylbenzoate (PubChem CID 91721145) 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 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2-methylsulfanylbenzoate
PubChem CID91721145
Molecular FormulaC16H11F5O3S
Molecular Weight378.32 g/mol
Exact Mass378.03
IUPAC Name2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H11F5O3S/c1-25-9-5-3-2-4-8(9)16(22)24-7-6-23-15-13(20)11(18)10(17)12(19)14(15)21/h2-5H,6-7H2,1H3
InChIKeyQBDCEFDPTWSTPV-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-[4-[[2-(Trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
CID 137656526
[2-(4-Methylsulfonylphenyl)-2-oxoethyl] 2-(4-fluorophenoxy)-2-methylpropanoate
CID 9100954
2-[(3-Decoxyphenyl)methylsulfanyl]benzoic acid
CID 57412121
methyl 2-[4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetate
CID 805813
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
Phenyl 2-mercaptobenzoate
CID 84990
3-Methoxybenzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91715324
4-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721146
3-(Methylthio)benzoic acid, 2-(pentafluorophenoxy)ethyl ester
CID 91721147
3-ethoxy-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
CID 12946445

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2-methylsulfanylbenzoate?
The IUPAC name of 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2-methylsulfanylbenzoate (CID 91721145) is 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2-methylsulfanylbenzoate.
What is the SMILES notation for 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2-methylsulfanylbenzoate?
The canonical SMILES for 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2-methylsulfanylbenzoate?
The InChIKey is QBDCEFDPTWSTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O3S/c1-25-9-5-3-2-4-8(9)16(22)24-7-6-23-15-13(20)11(18)10(17)12(19)14(15)21/h2-5H,6-7H2,1H3.
What are the key properties of 2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2-methylsulfanylbenzoate?
2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2-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 2-methylsulfanylbenzoate is sourced from PubChem (CID 91721145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).