[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate

C17H12F2NO4S- — CID 134248631

IUPAC[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate
SMILESN#Cc1cc(F)cc(Oc2ccc(CS(=O)[O-])c3c2C[C@@H](F)[C@H]3O)c1
InChIInChI=1S/C17H13F2NO4S/c18-11-3-9(7-20)4-12(5-11)24-15-2-1-10(8-25(22)23)16-13(15)6-14(19)17(16)21/h1-5,14,17,21H,6,8H2,(H,22,23)/p-1/t14-,17-/m1/s1
InChIKeyFVZBFLABINNEGE-RHSMWYFYSA-M
MW364.35 g/mol
LogP2.80
Rot. Bonds4

About [(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate

[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate (PubChem CID 134248631) has the molecular formula C17H12F2NO4S- and a molecular weight of 364.35 g/mol. Its IUPAC name is [(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate.

Molecular Properties

Compound Name[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate
PubChem CID134248631
Molecular FormulaC17H12F2NO4S-
Molecular Weight364.35 g/mol
Exact Mass364.05
IUPAC Name[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate
SMILESN#Cc1cc(F)cc(Oc2ccc(CS(=O)[O-])c3c2C[C@@H](F)[C@H]3O)c1
InChIInChI=1S/C17H13F2NO4S/c18-11-3-9(7-20)4-12(5-11)24-15-2-1-10(8-25(22)23)16-13(15)6-14(19)17(16)21/h1-5,14,17,21H,6,8H2,(H,22,23)/p-1/t14-,17-/m1/s1
InChIKeyFVZBFLABINNEGE-RHSMWYFYSA-M
XLogP2.80
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate
CID 134519102
[[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]cyanamide
CID 160604817
[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 146662707
3-fluoro-5-[[(6R,7S)-6-fluoro-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy]benzonitrile
CID 122515009
[(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 134519100
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
1-[7-(3-cyano-5-fluorophenoxy)-3-oxo-1,2-dihydroinden-4-yl]ethanesulfinate
CID 146662701
(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide
CID 151861010
3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile
CID 147132891
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-[[2,2-difluoro-1-hydroxy-7-(2-hydroxyethylsulfanyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138637658

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate?
The IUPAC name of [(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate (CID 134248631) is [(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate.
What is the SMILES notation for [(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate?
The canonical SMILES for [(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate is N#Cc1cc(F)cc(Oc2ccc(CS(=O)[O-])c3c2C[C@@H](F)[C@H]3O)c1.
What is the InChIKey of [(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate?
The InChIKey is FVZBFLABINNEGE-RHSMWYFYSA-M. The full InChI is InChI=1S/C17H13F2NO4S/c18-11-3-9(7-20)4-12(5-11)24-15-2-1-10(8-25(22)23)16-13(15)6-14(19)17(16)21/h1-5,14,17,21H,6,8H2,(H,22,23)/p-1/t14-,17-/m1/s1.
What are the key properties of [(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate?
[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate has a molecular weight of 364.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate is sourced from PubChem (CID 134248631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).