1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene

C11H15FO2S — CID 59667829

IUPAC1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene
SMILESCC(CF)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H15FO2S/c1-9(8-12)7-10-3-5-11(6-4-10)15(2,13)14/h3-6,9H,7-8H2,1-2H3
InChIKeyQJAJJHIGONNMRG-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.24
Rot. Bonds4

About 1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene

1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene (PubChem CID 59667829) has the molecular formula C11H15FO2S and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene
PubChem CID59667829
Molecular FormulaC11H15FO2S
Molecular Weight230.30 g/mol
Exact Mass230.08
IUPAC Name1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene
SMILESCC(CF)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H15FO2S/c1-9(8-12)7-10-3-5-11(6-4-10)15(2,13)14/h3-6,9H,7-8H2,1-2H3
InChIKeyQJAJJHIGONNMRG-UHFFFAOYSA-N
XLogP2.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(4-methylsulfonylphenyl)propan-2-amine
CID 12006738
2-bromo-3-(4-methylsulfonylphenyl)propanal
CID 57029591
1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene
CID 83926348
1-ethyl-4-methylsulfonylbenzene
CID 143759723
N-[(4-methylsulfonylphenyl)methyl]butan-2-amine
CID 61068227
methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate
CID 156849990
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
(1R,2S)-3-fluoro-2-methyl-1-(4-methylsulfonylphenyl)propan-1-ol
CID 59667462
4-(2-methyl-3-phenylpropyl)benzenesulfonic acid
CID 56626694
1-[(4-methylsulfonylphenyl)methylamino]-3-phenylpropan-2-ol
CID 23060817
2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 47191115
(2S)-2-amino-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 78977442

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene?
The IUPAC name of 1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene (CID 59667829) is 1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene.
What is the SMILES notation for 1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene?
The canonical SMILES for 1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene is CC(CF)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene?
The InChIKey is QJAJJHIGONNMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO2S/c1-9(8-12)7-10-3-5-11(6-4-10)15(2,13)14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene?
1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene has a molecular weight of 230.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene is sourced from PubChem (CID 59667829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).