CID 156588551

C17H9F5NO4S — CID 156588551

IUPAC—
SMILESN#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C]3O)c1
InChIInChI=1S/C17H9F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,16,24H,6H2
InChIKeyBBBBLMZBVDYOLL-UHFFFAOYSA-N
MW418.32 g/mol
LogP3.93
Rot. Bonds4

About CID 156588551

CID 156588551 (PubChem CID 156588551) has the molecular formula C17H9F5NO4S and a molecular weight of 418.32 g/mol.

Molecular Properties

Compound NameCID 156588551
PubChem CID156588551
Molecular FormulaC17H9F5NO4S
Molecular Weight418.32 g/mol
Exact Mass418.02
IUPAC Name—
SMILESN#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C]3O)c1
InChIInChI=1S/C17H9F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,16,24H,6H2
InChIKeyBBBBLMZBVDYOLL-UHFFFAOYSA-N
XLogP3.93
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2,2-difluoro-1-oxo-7-(trifluoromethylsulfonimidoyl)-3H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 122506373
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
3-[(7-bromo-2,2-difluoro-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 134254567
3-[[(1S)-2,2-difluoro-1-methyl-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile;3-[(2,2-difluoro-7-methylsulfonyl-1-oxo-3H-inden-4-yl)oxy]-5-fluorobenzonitrile
CID 161393268
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
[[(3S)-7-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroinden-4-yl]-(fluoromethyl)-oxo-λ6-sulfanylidene]methanesulfonamide
CID 140735741
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488
3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile
CID 154995529
(1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol
CID 122506320
7-(difluoromethylsulfonyl)-4-(3-fluoro-5-methoxyphenoxy)-2,3-dihydro-1H-inden-1-ol
CID 123615579
3-[[7-(difluoromethylsulfanyl)-2,2-difluoro-3H-1-benzofuran-4-yl]oxy]-5-fluorobenzonitrile
CID 146258436

Frequently Asked Questions

What is the IUPAC name of CID 156588551?
The IUPAC name of CID 156588551 (CID 156588551) is not available.
What is the SMILES notation for CID 156588551?
The canonical SMILES for CID 156588551 is N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C]3O)c1.
What is the InChIKey of CID 156588551?
The InChIKey is BBBBLMZBVDYOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,16,24H,6H2.
What are the key properties of CID 156588551?
CID 156588551 has a molecular weight of 418.32 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156588551 is sourced from PubChem (CID 156588551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).