[(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate

C19H13F3NO6S- — CID 134519102

IUPAC[(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate
SMILESCC(=O)O[C@H]1c2c(CS(=O)[O-])ccc(Oc3cc(F)cc(C#N)c3)c2[C@@H](O)C1(F)F
InChIInChI=1S/C19H14F3NO6S/c1-9(24)28-18-15-11(8-30(26)27)2-3-14(16(15)17(25)19(18,21)22)29-13-5-10(7-23)4-12(20)6-13/h2-6,17-18,25H,8H2,1H3,(H,26,27)/p-1/t17-,18+/m1/s1
InChIKeyMEYQDKBTNIHPAU-MSOLQXFVSA-M
MW440.38 g/mol
LogP3.16
Rot. Bonds5

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

[(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate (PubChem CID 134519102) has the molecular formula C19H13F3NO6S- and a molecular weight of 440.38 g/mol. Its IUPAC name is [(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate.

Molecular Properties

Compound Name[(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate
PubChem CID134519102
Molecular FormulaC19H13F3NO6S-
Molecular Weight440.38 g/mol
Exact Mass440.04
IUPAC Name[(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate
SMILESCC(=O)O[C@H]1c2c(CS(=O)[O-])ccc(Oc3cc(F)cc(C#N)c3)c2[C@@H](O)C1(F)F
InChIInChI=1S/C19H14F3NO6S/c1-9(24)28-18-15-11(8-30(26)27)2-3-14(16(15)17(25)19(18,21)22)29-13-5-10(7-23)4-12(20)6-13/h2-6,17-18,25H,8H2,1H3,(H,26,27)/p-1/t17-,18+/m1/s1
InChIKeyMEYQDKBTNIHPAU-MSOLQXFVSA-M
XLogP3.16
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
[(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-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-[[(1S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 145281015
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
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
CID 134254599
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488
3-[7-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-1-hydroxyspiro[1,3-dihydroindene-2,1'-cyclopropane]-4-yl]oxy-5-fluorobenzonitrile
CID 147132891
3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile
CID 166980827

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate?
The IUPAC name of [(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate (CID 134519102) is [(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate.
What is the SMILES notation for [(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate?
The canonical SMILES for [(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate is CC(=O)O[C@H]1c2c(CS(=O)[O-])ccc(Oc3cc(F)cc(C#N)c3)c2[C@@H](O)C1(F)F.
What is the InChIKey of [(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate?
The InChIKey is MEYQDKBTNIHPAU-MSOLQXFVSA-M. The full InChI is InChI=1S/C19H14F3NO6S/c1-9(24)28-18-15-11(8-30(26)27)2-3-14(16(15)17(25)19(18,21)22)29-13-5-10(7-23)4-12(20)6-13/h2-6,17-18,25H,8H2,1H3,(H,26,27)/p-1/t17-,18+/m1/s1.
What are the key properties of [(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate?
[(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate has a molecular weight of 440.38 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-acetyloxy-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]methanesulfinate is sourced from PubChem (CID 134519102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).