1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate

C18H13FNO4S- — CID 146662701

IUPAC1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate
SMILESCC(c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2)S(=O)[O-]
InChIInChI=1S/C18H14FNO4S/c1-10(25(22)23)14-3-5-17(15-2-4-16(21)18(14)15)24-13-7-11(9-20)6-12(19)8-13/h3,5-8,10H,2,4H2,1H3,(H,22,23)/p-1
InChIKeyWWBYCDACSYGFMH-UHFFFAOYSA-M
MW358.37 g/mol
LogP3.56
Rot. Bonds4

About 1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate

1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate (PubChem CID 146662701) has the molecular formula C18H13FNO4S- and a molecular weight of 358.37 g/mol. Its IUPAC name is 1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate.

Molecular Properties

Compound Name1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate
PubChem CID146662701
Molecular FormulaC18H13FNO4S-
Molecular Weight358.37 g/mol
Exact Mass358.06
IUPAC Name1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate
SMILESCC(c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2)S(=O)[O-]
InChIInChI=1S/C18H14FNO4S/c1-10(25(22)23)14-3-5-17(15-2-4-16(21)18(14)15)24-13-7-11(9-20)6-12(19)8-13/h3,5-8,10H,2,4H2,1H3,(H,22,23)/p-1
InChIKeyWWBYCDACSYGFMH-UHFFFAOYSA-M
XLogP3.56
TPSA90.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[(1-bromo-7-oxo-5,6-dihydrocyclopenta[c]pyridin-4-yl)oxy]-5-fluorobenzonitrile
CID 156705570
3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile
CID 163788871
[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate
CID 134248631
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
3-[[7-(2,2-dimethylaziridin-1-yl)sulfonyl-2-fluoro-1-oxo-2,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 170565153
4-(3-cyano-5-fluorophenoxy)-3-nitrobenzonitrile
CID 102818063
[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 146662707
3-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
CID 156588551
CID 156588551
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 102817773

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate?
The IUPAC name of 1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate (CID 146662701) is 1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate.
What is the SMILES notation for 1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate?
The canonical SMILES for 1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate is CC(c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2)S(=O)[O-].
What is the InChIKey of 1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate?
The InChIKey is WWBYCDACSYGFMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14FNO4S/c1-10(25(22)23)14-3-5-17(15-2-4-16(21)18(14)15)24-13-7-11(9-20)6-12(19)8-13/h3,5-8,10H,2,4H2,1H3,(H,22,23)/p-1.
What are the key properties of 1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate?
1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate has a molecular weight of 358.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate is sourced from PubChem (CID 146662701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).