[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid

C18H15F2NO4S — CID 146662707

IUPAC[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid
SMILESC[C@]1(F)Cc2c(Oc3cc(F)cc(C#N)c3)ccc(CS(=O)O)c2[C@@H]1O
InChIInChI=1S/C18H15F2NO4S/c1-18(20)7-14-15(25-13-5-10(8-21)4-12(19)6-13)3-2-11(9-26(23)24)16(14)17(18)22/h2-6,17,22H,7,9H2,1H3,(H,23,24)/t17-,18-/m0/s1
InChIKeyMGEGATJQNHRFOY-ROUUACIJSA-N
MW379.38 g/mol
LogP3.53
Rot. Bonds4

About [(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid

[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid (PubChem CID 146662707) has the molecular formula C18H15F2NO4S and a molecular weight of 379.38 g/mol. Its IUPAC name is [(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid.

Molecular Properties

Compound Name[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid
PubChem CID146662707
Molecular FormulaC18H15F2NO4S
Molecular Weight379.38 g/mol
Exact Mass379.07
IUPAC Name[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid
SMILESC[C@]1(F)Cc2c(Oc3cc(F)cc(C#N)c3)ccc(CS(=O)O)c2[C@@H]1O
InChIInChI=1S/C18H15F2NO4S/c1-18(20)7-14-15(25-13-5-10(8-21)4-12(19)6-13)3-2-11(9-26(23)24)16(14)17(18)22/h2-6,17,22H,7,9H2,1H3,(H,23,24)/t17-,18-/m0/s1
InChIKeyMGEGATJQNHRFOY-ROUUACIJSA-N
XLogP3.53
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 134519100
[(2R,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2,3-dihydro-1H-inden-4-yl]methanesulfinate
CID 134248631
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
[(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate
CID 134519102
3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile
CID 147132891
3-[[2,2-difluoro-1-hydroxy-7-(2-hydroxyethylsulfanyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138637658
3-[[2,2-difluoro-1-hydroxy-7-[1-(hydroxymethyl)cyclopropyl]-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254675
7-(3,5-difluorophenoxy)-2-fluoro-3-hydroxy-N,2-dimethyl-1,3-dihydroindene-4-sulfonamide
CID 123973481
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
1-[(1S)-4-(3-cyano-5-fluorophenoxy)-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-yl]-2-methylpropane-2-sulfinamide
CID 140735730
[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
CID 140735741

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid?
The IUPAC name of [(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid (CID 146662707) is [(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid.
What is the SMILES notation for [(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid?
The canonical SMILES for [(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid is C[C@]1(F)Cc2c(Oc3cc(F)cc(C#N)c3)ccc(CS(=O)O)c2[C@@H]1O.
What is the InChIKey of [(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid?
The InChIKey is MGEGATJQNHRFOY-ROUUACIJSA-N. The full InChI is InChI=1S/C18H15F2NO4S/c1-18(20)7-14-15(25-13-5-10(8-21)4-12(19)6-13)3-2-11(9-26(23)24)16(14)17(18)22/h2-6,17,22H,7,9H2,1H3,(H,23,24)/t17-,18-/m0/s1.
What are the key properties of [(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid?
[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid has a molecular weight of 379.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid is sourced from PubChem (CID 146662707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).