4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene

C13H19FO4S2 — CID 97223518

IUPAC4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene
SMILESCOc1ccc(F)cc1C[S@](=O)C[C@H](C)CS(C)(=O)=O
InChIInChI=1S/C13H19FO4S2/c1-10(9-20(3,16)17)7-19(15)8-11-6-12(14)4-5-13(11)18-2/h4-6,10H,7-9H2,1-3H3/t10-,19+/m0/s1
InChIKeyAJADDZMITREZNG-APBUJDDRSA-N
MW322.42 g/mol
LogP1.76
Rot. Bonds7

About 4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene

4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene (PubChem CID 97223518) has the molecular formula C13H19FO4S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene.

Molecular Properties

Compound Name4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene
PubChem CID97223518
Molecular FormulaC13H19FO4S2
Molecular Weight322.42 g/mol
Exact Mass322.07
IUPAC Name4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene
SMILESCOc1ccc(F)cc1C[S@](=O)C[C@H](C)CS(C)(=O)=O
InChIInChI=1S/C13H19FO4S2/c1-10(9-20(3,16)17)7-19(15)8-11-6-12(14)4-5-13(11)18-2/h4-6,10H,7-9H2,1-3H3/t10-,19+/m0/s1
InChIKeyAJADDZMITREZNG-APBUJDDRSA-N
XLogP1.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene?
The IUPAC name of 4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene (CID 97223518) is 4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene.
What is the SMILES notation for 4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene?
The canonical SMILES for 4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene is COc1ccc(F)cc1C[S@](=O)C[C@H](C)CS(C)(=O)=O.
What is the InChIKey of 4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene?
The InChIKey is AJADDZMITREZNG-APBUJDDRSA-N. The full InChI is InChI=1S/C13H19FO4S2/c1-10(9-20(3,16)17)7-19(15)8-11-6-12(14)4-5-13(11)18-2/h4-6,10H,7-9H2,1-3H3/t10-,19+/m0/s1.
What are the key properties of 4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene?
4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene has a molecular weight of 322.42 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methoxy-2-[[(R)-[(2S)-2-methyl-3-methylsulfonylpropyl]sulfinyl]methyl]benzene is sourced from PubChem (CID 97223518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).