3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile

C19H14FNO4S — CID 154995529

IUPAC3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1=C(O)C1(C=2)CC1
InChIInChI=1S/C19H14FNO4S/c1-26(23,24)16-3-2-15(14-9-19(4-5-19)18(22)17(14)16)25-13-7-11(10-21)6-12(20)8-13/h2-3,6-9,22H,4-5H2,1H3
InChIKeyNOUJYOZUAKTVHC-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.13
Rot. Bonds3

About 3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile

3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile (PubChem CID 154995529) has the molecular formula C19H14FNO4S and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile
PubChem CID154995529
Molecular FormulaC19H14FNO4S
Molecular Weight371.39 g/mol
Exact Mass371.06
IUPAC Name3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile
SMILESCS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1=C(O)C1(C=2)CC1
InChIInChI=1S/C19H14FNO4S/c1-26(23,24)16-3-2-15(14-9-19(4-5-19)18(22)17(14)16)25-13-7-11(10-21)6-12(20)8-13/h2-3,6-9,22H,4-5H2,1H3
InChIKeyNOUJYOZUAKTVHC-UHFFFAOYSA-N
XLogP2.13
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile?
The IUPAC name of 3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile (CID 154995529) is 3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile.
What is the SMILES notation for 3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile?
The canonical SMILES for 3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile is CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1=C(O)C1(C=2)CC1.
What is the InChIKey of 3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile?
The InChIKey is NOUJYOZUAKTVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FNO4S/c1-26(23,24)16-3-2-15(14-9-19(4-5-19)18(22)17(14)16)25-13-7-11(10-21)6-12(20)8-13/h2-3,6-9,22H,4-5H2,1H3.
What are the key properties of 3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile?
3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile has a molecular weight of 371.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile is sourced from PubChem (CID 154995529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).