ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate

C18H11F5O4S — CID 87704806

IUPACethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H11F5O4S/c1-2-25-18(24)27-17-16(8-5-3-4-6-10(8)28-17)26-7-9-11(19)13(21)15(23)14(22)12(9)20/h3-6H,2,7H2,1H3
InChIKeyHZLQLYCVFALHSS-UHFFFAOYSA-N
MW418.34 g/mol
LogP5.71
Rot. Bonds5

About ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate

ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate (PubChem CID 87704806) has the molecular formula C18H11F5O4S and a molecular weight of 418.34 g/mol. Its IUPAC name is ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate
PubChem CID87704806
Molecular FormulaC18H11F5O4S
Molecular Weight418.34 g/mol
Exact Mass418.03
IUPAC Nameethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate
SMILESCCOC(=O)Oc1sc2ccccc2c1OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H11F5O4S/c1-2-25-18(24)27-17-16(8-5-3-4-6-10(8)28-17)26-7-9-11(19)13(21)15(23)14(22)12(9)20/h3-6H,2,7H2,1H3
InChIKeyHZLQLYCVFALHSS-UHFFFAOYSA-N
XLogP5.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate?
The IUPAC name of ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate (CID 87704806) is ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate.
What is the SMILES notation for ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate?
The canonical SMILES for ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate is CCOC(=O)Oc1sc2ccccc2c1OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate?
The InChIKey is HZLQLYCVFALHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5O4S/c1-2-25-18(24)27-17-16(8-5-3-4-6-10(8)28-17)26-7-9-11(19)13(21)15(23)14(22)12(9)20/h3-6H,2,7H2,1H3.
What are the key properties of ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate?
ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate has a molecular weight of 418.34 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzothiophen-2-yl] carbonate is sourced from PubChem (CID 87704806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).