1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene

C12H17FO3S — CID 167792527

IUPAC1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene
SMILESCOCC(C)CS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H17FO3S/c1-10(7-16-2)8-17(14,15)9-11-3-5-12(13)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKeyHYRGGPOEVUXHOX-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.02
Rot. Bonds6

About 1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene

1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene (PubChem CID 167792527) has the molecular formula C12H17FO3S and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene
PubChem CID167792527
Molecular FormulaC12H17FO3S
Molecular Weight260.33 g/mol
Exact Mass260.09
IUPAC Name1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene
SMILESCOCC(C)CS(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H17FO3S/c1-10(7-16-2)8-17(14,15)9-11-3-5-12(13)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKeyHYRGGPOEVUXHOX-UHFFFAOYSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylmethanesulfonamide
CID 54999330
1-benzylsulfonyl-3-methoxypropan-2-ol
CID 6456201
N-[1-(4-fluorophenyl)propan-2-yl]-3-methoxy-2-methylpropan-1-amine
CID 115712747
1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
CID 2725853
(2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
CID 6977008
2-[(4-chlorophenyl)methylsulfonyl]-1-(4-fluorophenyl)ethanol
CID 47561636
methyl 2-[(4-fluorophenyl)methylsulfonylamino]propanoate
CID 60715311
5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 167754897
[4-(2-methylbutylsulfonylmethyl)phenyl]methanamine
CID 107767146
1-fluoro-4-[(2S)-1-methoxypropan-2-yl]benzene
CID 118373947
1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 115626076
1-(4-fluorophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
CID 32674270

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene?
The IUPAC name of 1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene (CID 167792527) is 1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene.
What is the SMILES notation for 1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene?
The canonical SMILES for 1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene is COCC(C)CS(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene?
The InChIKey is HYRGGPOEVUXHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3S/c1-10(7-16-2)8-17(14,15)9-11-3-5-12(13)6-4-11/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene?
1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene has a molecular weight of 260.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(3-methoxy-2-methylpropyl)sulfonylmethyl]benzene is sourced from PubChem (CID 167792527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).