3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile

C11H10FNO4S — CID 107667436

IUPAC3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile
SMILESN#Cc1ccc(OC2CS(=O)(=O)CC2O)c(F)c1
InChIInChI=1S/C11H10FNO4S/c12-8-3-7(4-13)1-2-10(8)17-11-6-18(15,16)5-9(11)14/h1-3,9,11,14H,5-6H2
InChIKeyMQOJMYOXTPYGSC-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.23
Rot. Bonds2

About 3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile

3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile (PubChem CID 107667436) has the molecular formula C11H10FNO4S and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile
PubChem CID107667436
Molecular FormulaC11H10FNO4S
Molecular Weight271.27 g/mol
Exact Mass271.03
IUPAC Name3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile
SMILESN#Cc1ccc(OC2CS(=O)(=O)CC2O)c(F)c1
InChIInChI=1S/C11H10FNO4S/c12-8-3-7(4-13)1-2-10(8)17-11-6-18(15,16)5-9(11)14/h1-3,9,11,14H,5-6H2
InChIKeyMQOJMYOXTPYGSC-UHFFFAOYSA-N
XLogP0.23
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-fluorobenzonitrile
CID 114199736
(4-cyano-2-fluorophenoxy)boronic acid
CID 142767760
4-(2-methylphenoxy)-1,1-dioxothiolan-3-ol
CID 60879724
4-[4-fluoro-2-(propylaminomethyl)phenoxy]-1,1-dioxothiolan-3-ol
CID 107695902
3-fluoro-4-(4-hydroxy-4-methylpiperidin-3-yl)oxybenzonitrile
CID 114249895
4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile
CID 103793502
(4-cyano-2-fluorophenyl) N-chlorosulfonylcarbamate
CID 107669992
4-(4-amino-2,6-difluorophenoxy)-3-fluorobenzonitrile
CID 107670079
4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile
CID 43179437
4-(2-chloro-4-cyanophenoxy)-3-fluorobenzonitrile
CID 107664801
3-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile
CID 102930597
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1,1-dioxothiolan-3-ol
CID 102947240

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile?
The IUPAC name of 3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile (CID 107667436) is 3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile.
What is the SMILES notation for 3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile?
The canonical SMILES for 3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile is N#Cc1ccc(OC2CS(=O)(=O)CC2O)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile?
The InChIKey is MQOJMYOXTPYGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4S/c12-8-3-7(4-13)1-2-10(8)17-11-6-18(15,16)5-9(11)14/h1-3,9,11,14H,5-6H2.
What are the key properties of 3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile?
3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile has a molecular weight of 271.27 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-hydroxy-1,1-dioxothiolan-3-yl)oxybenzonitrile is sourced from PubChem (CID 107667436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).