1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene

C12H17FO3S — CID 121008073

IUPAC1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene
SMILESCCOCCC(F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17FO3S/c1-3-16-9-8-12(13)17(14,15)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeyQCSFGULCKSWFEM-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.49
Rot. Bonds6

About 1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene

1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene (PubChem CID 121008073) has the molecular formula C12H17FO3S and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene
PubChem CID121008073
Molecular FormulaC12H17FO3S
Molecular Weight260.33 g/mol
Exact Mass260.09
IUPAC Name1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene
SMILESCCOCCC(F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17FO3S/c1-3-16-9-8-12(13)17(14,15)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeyQCSFGULCKSWFEM-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
p-Tolyl methyl sulfone
CID 18521
Methanol, 1-[(4-methylphenyl)sulfonyl]-
CID 75131
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
(p-Tolylsulphonyl)acetone
CID 79327
Ethanol, 2,2,2-trifluoro-, 1-(4-methylbenzenesulfonate)
CID 67942
Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
CID 71462616
Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
1-methyl-4-[(E)-2-phenylethenyl]sulfonylbenzene
CID 757561

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene?
The IUPAC name of 1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene (CID 121008073) is 1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene?
The canonical SMILES for 1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene is CCOCCC(F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene?
The InChIKey is QCSFGULCKSWFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3S/c1-3-16-9-8-12(13)17(14,15)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of 1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene?
1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene has a molecular weight of 260.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-1-fluoropropyl)sulfonyl-4-methylbenzene is sourced from PubChem (CID 121008073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).