[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate

C16H14F2O3S — CID 125481391

IUPAC[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H](c2ccc(F)cc2)c2ccc(F)cc21
InChIInChI=1S/C16H14F2O3S/c1-22(19,20)21-16-9-14(10-2-4-11(17)5-3-10)13-7-6-12(18)8-15(13)16/h2-8,14,16H,9H2,1H3/t14-,16+/m0/s1
InChIKeyMJPUTKPZXULSJY-GOEBONIOSA-N
MW324.35 g/mol
LogP3.52
Rot. Bonds3

About [(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate

[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate (PubChem CID 125481391) has the molecular formula C16H14F2O3S and a molecular weight of 324.35 g/mol. Its IUPAC name is [(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate.

Molecular Properties

Compound Name[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate
PubChem CID125481391
Molecular FormulaC16H14F2O3S
Molecular Weight324.35 g/mol
Exact Mass324.06
IUPAC Name[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H](c2ccc(F)cc2)c2ccc(F)cc21
InChIInChI=1S/C16H14F2O3S/c1-22(19,20)21-16-9-14(10-2-4-11(17)5-3-10)13-7-6-12(18)8-15(13)16/h2-8,14,16H,9H2,1H3/t14-,16+/m0/s1
InChIKeyMJPUTKPZXULSJY-GOEBONIOSA-N
XLogP3.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-phenyl-2,3-dihydro-1H-inden-1-yl) methanesulfonate
CID 20675574
[3-(1-amino-1-oxopropan-2-yl)-6-fluoro-2,3-dihydro-1H-inden-1-yl] methanesulfonate;propane
CID 87946706
1-[(1S,3R)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-4-methylpiperazine
CID 22826279
(1S,3R)-3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-ol
CID 129390819
4-fluoro-2-methyl-1-[2-(4-methylsulfonylphenyl)cyclopentyl]benzene
CID 139930485
1-[5-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazine
CID 19037256
(1R,3R)-6-bromo-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-ol
CID 129383415
1-fluoro-4-(2-methylsulfonylcyclopropyl)benzene
CID 102548747
3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-ol
CID 3020939
(1R,3S)-3-chloro-1-(3,4-dichlorophenyl)-5-fluoro-2,3-dihydro-1H-indene
CID 129405694
(1S,3S)-3-(4-fluorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 59582051
(1R,3R)-1-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-indene
CID 129382987

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate?
The IUPAC name of [(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate (CID 125481391) is [(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate.
What is the SMILES notation for [(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate?
The canonical SMILES for [(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1C[C@@H](c2ccc(F)cc2)c2ccc(F)cc21.
What is the InChIKey of [(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate?
The InChIKey is MJPUTKPZXULSJY-GOEBONIOSA-N. The full InChI is InChI=1S/C16H14F2O3S/c1-22(19,20)21-16-9-14(10-2-4-11(17)5-3-10)13-7-6-12(18)8-15(13)16/h2-8,14,16H,9H2,1H3/t14-,16+/m0/s1.
What are the key properties of [(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate?
[(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate has a molecular weight of 324.35 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl] methanesulfonate is sourced from PubChem (CID 125481391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).