4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol

C16H14ClF2O4PS — CID 123735158

IUPAC4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
SMILESCS(=O)(=O)c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)C(F)(P)C2
InChIInChI=1S/C16H14ClF2O4PS/c1-25(21,22)13-3-2-12(11-7-16(19,24)15(20)14(11)13)23-10-5-8(17)4-9(18)6-10/h2-6,15,20H,7,24H2,1H3
InChIKeyZHURGVCIGHMXAR-UHFFFAOYSA-N
MW406.77 g/mol
LogP3.81
Rot. Bonds3

About 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol

4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol (PubChem CID 123735158) has the molecular formula C16H14ClF2O4PS and a molecular weight of 406.77 g/mol. Its IUPAC name is 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
PubChem CID123735158
Molecular FormulaC16H14ClF2O4PS
Molecular Weight406.77 g/mol
Exact Mass406.00
IUPAC Name4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol
SMILESCS(=O)(=O)c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)C(F)(P)C2
InChIInChI=1S/C16H14ClF2O4PS/c1-25(21,22)13-3-2-12(11-7-16(19,24)15(20)14(11)13)23-10-5-8(17)4-9(18)6-10/h2-6,15,20H,7,24H2,1H3
InChIKeyZHURGVCIGHMXAR-UHFFFAOYSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-chloro-3-pyridinyl)oxy]-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-ol
CID 138638033
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
7-(3,5-difluorophenoxy)-2-fluoro-3-hydroxy-N,2-dimethyl-1,3-dihydroindene-4-sulfonamide
CID 123973481
(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 130289670
4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 123784434
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
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
(1S)-4-(3-chloro-5-fluorophenoxy)-7-methyl-2,3-dihydro-1H-inden-1-ol
CID 126738390
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488
4-(3-chloro-5-fluorophenoxy)-7-(fluoromethylsulfonyl)-2,3-dihydro-1H-indene
CID 122544296
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
1-[(1S)-4-(3-cyano-5-fluorophenoxy)-2,2-difluoro-7-methylsulfonyl-1,3-dihydroinden-1-yl]-2-methylpropane-2-sulfinamide
CID 140735730

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol?
The IUPAC name of 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol (CID 123735158) is 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol.
What is the SMILES notation for 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol?
The canonical SMILES for 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol is CS(=O)(=O)c1ccc(Oc2cc(F)cc(Cl)c2)c2c1C(O)C(F)(P)C2.
What is the InChIKey of 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol?
The InChIKey is ZHURGVCIGHMXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2O4PS/c1-25(21,22)13-3-2-12(11-7-16(19,24)15(20)14(11)13)23-10-5-8(17)4-9(18)6-10/h2-6,15,20H,7,24H2,1H3.
What are the key properties of 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol?
4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol has a molecular weight of 406.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluorophenoxy)-2-fluoro-7-methylsulfonyl-2-phosphanyl-1,3-dihydroinden-1-ol is sourced from PubChem (CID 123735158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).