(2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate

C15H8ClFO2S — CID 2235827

IUPAC(2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccccc1F)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H8ClFO2S/c16-13-9-5-1-4-8-12(9)20-14(13)15(18)19-11-7-3-2-6-10(11)17/h1-8H
InChIKeyKHCDEYCSQFFTKI-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.91
Rot. Bonds2

About (2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate

(2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2235827) has the molecular formula C15H8ClFO2S and a molecular weight of 306.75 g/mol. Its IUPAC name is (2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2235827
Molecular FormulaC15H8ClFO2S
Molecular Weight306.75 g/mol
Exact Mass305.99
IUPAC Name(2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate
SMILESO=C(Oc1ccccc1F)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H8ClFO2S/c16-13-9-5-1-4-8-12(9)20-14(13)15(18)19-11-7-3-2-6-10(11)17/h1-8H
InChIKeyKHCDEYCSQFFTKI-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of (2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate (CID 2235827) is (2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for (2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for (2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate is O=C(Oc1ccccc1F)c1sc2ccccc2c1Cl.
What is the InChIKey of (2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is KHCDEYCSQFFTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFO2S/c16-13-9-5-1-4-8-12(9)20-14(13)15(18)19-11-7-3-2-6-10(11)17/h1-8H.
What are the key properties of (2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate?
(2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 306.75 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2235827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).