2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol

C14H5F5N2OS — CID 4863336

IUPAC2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol
SMILESOc1c(/N=N/c2c(F)c(F)c(F)c(F)c2F)sc2ccccc12
InChIInChI=1S/C14H5F5N2OS/c15-7-8(16)10(18)12(11(19)9(7)17)20-21-14-13(22)5-3-1-2-4-6(5)23-14/h1-4,22H/b21-20+
InChIKeyVWLFQTCAQXVRJH-QZQOTICOSA-N
MW344.26 g/mol
LogP5.72
Rot. Bonds2

About 2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol

2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol (PubChem CID 4863336) has the molecular formula C14H5F5N2OS and a molecular weight of 344.26 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol
PubChem CID4863336
Molecular FormulaC14H5F5N2OS
Molecular Weight344.26 g/mol
Exact Mass344.00
IUPAC Name2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol
SMILESOc1c(/N=N/c2c(F)c(F)c(F)c(F)c2F)sc2ccccc12
InChIInChI=1S/C14H5F5N2OS/c15-7-8(16)10(18)12(11(19)9(7)17)20-21-14-13(22)5-3-1-2-4-6(5)23-14/h1-4,22H/b21-20+
InChIKeyVWLFQTCAQXVRJH-QZQOTICOSA-N
XLogP5.72
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.26
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol (CID 4863336) is 2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol is Oc1c(/N=N/c2c(F)c(F)c(F)c(F)c2F)sc2ccccc12.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol?
The InChIKey is VWLFQTCAQXVRJH-QZQOTICOSA-N. The full InChI is InChI=1S/C14H5F5N2OS/c15-7-8(16)10(18)12(11(19)9(7)17)20-21-14-13(22)5-3-1-2-4-6(5)23-14/h1-4,22H/b21-20+.
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol?
2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol has a molecular weight of 344.26 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenyl)diazenyl]-1-benzothiophen-3-ol is sourced from PubChem (CID 4863336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).