2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol

C16H15FO3S — CID 79432859

IUPAC2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol
SMILESO=S1(=O)CC(C(CO)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C16H15FO3S/c17-12-7-5-11(6-8-12)14(9-18)15-10-21(19,20)16-4-2-1-3-13(15)16/h1-8,14-15,18H,9-10H2
InChIKeyQAEDRRLHAGGSLW-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.47
Rot. Bonds3

About 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol (PubChem CID 79432859) has the molecular formula C16H15FO3S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol
PubChem CID79432859
Molecular FormulaC16H15FO3S
Molecular Weight306.36 g/mol
Exact Mass306.07
IUPAC Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol
SMILESO=S1(=O)CC(C(CO)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C16H15FO3S/c17-12-7-5-11(6-8-12)14(9-18)15-10-21(19,20)16-4-2-1-3-13(15)16/h1-8,14-15,18H,9-10H2
InChIKeyQAEDRRLHAGGSLW-UHFFFAOYSA-N
XLogP2.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol (CID 79432859) is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol is O=S1(=O)CC(C(CO)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol?
The InChIKey is QAEDRRLHAGGSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO3S/c17-12-7-5-11(6-8-12)14(9-18)15-10-21(19,20)16-4-2-1-3-13(15)16/h1-8,14-15,18H,9-10H2.
What are the key properties of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol?
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol has a molecular weight of 306.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-(4-fluorophenyl)ethanol is sourced from PubChem (CID 79432859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).