1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene

C13H19FO4S2 — CID 134875906

IUPAC1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene
SMILESCOCOCC(SC)C(F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19FO4S2/c1-10-4-6-11(7-5-10)20(15,16)13(14)12(19-3)8-18-9-17-2/h4-7,12-13H,8-9H2,1-3H3
InChIKeyDRQHAGUMFVPZJM-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.42
Rot. Bonds8

About 1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene

1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene (PubChem CID 134875906) has the molecular formula C13H19FO4S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene
PubChem CID134875906
Molecular FormulaC13H19FO4S2
Molecular Weight322.42 g/mol
Exact Mass322.07
IUPAC Name1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene
SMILESCOCOCC(SC)C(F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H19FO4S2/c1-10-4-6-11(7-5-10)20(15,16)13(14)12(19-3)8-18-9-17-2/h4-7,12-13H,8-9H2,1-3H3
InChIKeyDRQHAGUMFVPZJM-UHFFFAOYSA-N
XLogP2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene (CID 134875906) is 1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene is COCOCC(SC)C(F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene?
The InChIKey is DRQHAGUMFVPZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO4S2/c1-10-4-6-11(7-5-10)20(15,16)13(14)12(19-3)8-18-9-17-2/h4-7,12-13H,8-9H2,1-3H3.
What are the key properties of 1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene?
1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene has a molecular weight of 322.42 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 134875906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).