[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone

C22H15FO4S2 — CID 127041634

IUPAC[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H15FO4S2/c1-29(26,27)17-9-4-14(5-10-17)21(25)22-20(13-2-6-15(23)7-3-13)18-11-8-16(24)12-19(18)28-22/h2-12,24H,1H3
InChIKeyPAXGRLPLZISMOU-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.05
Rot. Bonds4

About [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone

[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 127041634) has the molecular formula C22H15FO4S2 and a molecular weight of 426.49 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID127041634
Molecular FormulaC22H15FO4S2
Molecular Weight426.49 g/mol
Exact Mass426.04
IUPAC Name[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H15FO4S2/c1-29(26,27)17-9-4-14(5-10-17)21(25)22-20(13-2-6-15(23)7-3-13)18-11-8-16(24)12-19(18)28-22/h2-12,24H,1H3
InChIKeyPAXGRLPLZISMOU-UHFFFAOYSA-N
XLogP5.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone (CID 127041634) is [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)c2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1.
What is the InChIKey of [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is PAXGRLPLZISMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FO4S2/c1-29(26,27)17-9-4-14(5-10-17)21(25)22-20(13-2-6-15(23)7-3-13)18-11-8-16(24)12-19(18)28-22/h2-12,24H,1H3.
What are the key properties of [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone?
[3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 426.49 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-6-hydroxy-1-benzothiophen-2-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 127041634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).