[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate

C11H14F2O3S — CID 168719745

IUPAC[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CF)CF)cc1
InChIInChI=1S/C11H14F2O3S/c1-9-2-4-11(5-3-9)17(14,15)16-8-10(6-12)7-13/h2-5,10H,6-8H2,1H3
InChIKeyGSNNBJZCRFNDLT-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.26
Rot. Bonds6

About [3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate

[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate (PubChem CID 168719745) has the molecular formula C11H14F2O3S and a molecular weight of 264.29 g/mol. Its IUPAC name is [3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
PubChem CID168719745
Molecular FormulaC11H14F2O3S
Molecular Weight264.29 g/mol
Exact Mass264.06
IUPAC Name[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(CF)CF)cc1
InChIInChI=1S/C11H14F2O3S/c1-9-2-4-11(5-3-9)17(14,15)16-8-10(6-12)7-13/h2-5,10H,6-8H2,1H3
InChIKeyGSNNBJZCRFNDLT-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
2,3-dibromopropyl 4-methylbenzenesulfonate
CID 88837197
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
[2-[(4-methylphenyl)sulfonyloxymethyl]-3-(4-nitrophenyl)propyl] 4-methylbenzenesulfonate
CID 88592485
(2-amino-2-cyanoethyl) 4-methylbenzenesulfonate
CID 14656670

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate (CID 168719745) is [3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(CF)CF)cc1.
What is the InChIKey of [3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate?
The InChIKey is GSNNBJZCRFNDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O3S/c1-9-2-4-11(5-3-9)17(14,15)16-8-10(6-12)7-13/h2-5,10H,6-8H2,1H3.
What are the key properties of [3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate?
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate has a molecular weight of 264.29 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 168719745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).