3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C15H19FO4S — CID 171961552

IUPAC3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1c(F)cccc1C1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C15H19FO4S/c1-20-14-12(6-3-7-13(14)16)15(17)8-10-4-2-5-11(9-15)21(10,18)19/h3,6-7,10-11,17H,2,4-5,8-9H2,1H3
InChIKeyBORJZLGWOQINGF-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.15
Rot. Bonds2

About 3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171961552) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is 3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171961552
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC Name3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1c(F)cccc1C1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C15H19FO4S/c1-20-14-12(6-3-7-13(14)16)15(17)8-10-4-2-5-11(9-15)21(10,18)19/h3,6-7,10-11,17H,2,4-5,8-9H2,1H3
InChIKeyBORJZLGWOQINGF-UHFFFAOYSA-N
XLogP2.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171961552) is 3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is COc1c(F)cccc1C1(O)CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is BORJZLGWOQINGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-20-14-12(6-3-7-13(14)16)15(17)8-10-4-2-5-11(9-15)21(10,18)19/h3,6-7,10-11,17H,2,4-5,8-9H2,1H3.
What are the key properties of 3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 314.38 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171961552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).