[(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid

C19H14F3NO5S — CID 134519100

IUPAC[(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid
SMILESCC(=O)O[C@H]1c2c(CS(=O)O)ccc(Oc3cc(F)cc(C#N)c3)c2CC1(F)F
InChIInChI=1S/C19H14F3NO5S/c1-10(24)27-18-17-12(9-29(25)26)2-3-16(15(17)7-19(18,21)22)28-14-5-11(8-23)4-13(20)6-14/h2-6,18H,7,9H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyCVLUPRVGYJYJHM-SFHVURJKSA-N
MW425.38 g/mol
LogP4.01
Rot. Bonds5

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

[(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid (PubChem CID 134519100) has the molecular formula C19H14F3NO5S and a molecular weight of 425.38 g/mol. Its IUPAC name is [(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid.

Molecular Properties

Compound Name[(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid
PubChem CID134519100
Molecular FormulaC19H14F3NO5S
Molecular Weight425.38 g/mol
Exact Mass425.05
IUPAC Name[(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid
SMILESCC(=O)O[C@H]1c2c(CS(=O)O)ccc(Oc3cc(F)cc(C#N)c3)c2CC1(F)F
InChIInChI=1S/C19H14F3NO5S/c1-10(24)27-18-17-12(9-29(25)26)2-3-16(15(17)7-19(18,21)22)28-14-5-11(8-23)4-13(20)6-14/h2-6,18H,7,9H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyCVLUPRVGYJYJHM-SFHVURJKSA-N
XLogP4.01
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.01
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

[(2S,3S)-7-(3-cyano-5-fluorophenoxy)-2-fluoro-3-hydroxy-2-methyl-1,3-dihydroinden-4-yl]methanesulfinic acid
CID 146662707
[(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]methanesulfinate
CID 134248631
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
1-[(1S)-4-(3-cyano-5-fluorophenoxy)-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-yl]-2-methylpropane-2-sulfinamide
CID 140735730
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
[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
CID 140735741
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile
CID 147132891
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid?
The IUPAC name of [(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid (CID 134519100) is [(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid.
What is the SMILES notation for [(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid?
The canonical SMILES for [(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid is CC(=O)O[C@H]1c2c(CS(=O)O)ccc(Oc3cc(F)cc(C#N)c3)c2CC1(F)F.
What is the InChIKey of [(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid?
The InChIKey is CVLUPRVGYJYJHM-SFHVURJKSA-N. The full InChI is InChI=1S/C19H14F3NO5S/c1-10(24)27-18-17-12(9-29(25)26)2-3-16(15(17)7-19(18,21)22)28-14-5-11(8-23)4-13(20)6-14/h2-6,18H,7,9H2,1H3,(H,25,26)/t18-/m0/s1.
What are the key properties of [(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid?
[(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid has a molecular weight of 425.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1,3-dihydroinden-4-yl]methanesulfinic acid is sourced from PubChem (CID 134519100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).