1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene

C12H17FO4S — CID 121011793

IUPAC1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
SMILESCOCOCCC(F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17FO4S/c1-10-3-5-11(6-4-10)18(14,15)12(13)7-8-17-9-16-2/h3-6,12H,7-9H2,1-2H3
InChIKeyAVYDDIUQWCWHKB-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.07
Rot. Bonds7

About 1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene

1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene (PubChem CID 121011793) has the molecular formula C12H17FO4S and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
PubChem CID121011793
Molecular FormulaC12H17FO4S
Molecular Weight276.33 g/mol
Exact Mass276.08
IUPAC Name1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
SMILESCOCOCCC(F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17FO4S/c1-10-3-5-11(6-4-10)18(14,15)12(13)7-8-17-9-16-2/h3-6,12H,7-9H2,1-2H3
InChIKeyAVYDDIUQWCWHKB-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene (CID 121011793) is 1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene is COCOCCC(F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene?
The InChIKey is AVYDDIUQWCWHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO4S/c1-10-3-5-11(6-4-10)18(14,15)12(13)7-8-17-9-16-2/h3-6,12H,7-9H2,1-2H3.
What are the key properties of 1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene?
1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene has a molecular weight of 276.33 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 121011793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).