methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate

C11H13FO4S — CID 118560250

IUPACmethyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1(F)COC1
InChIInChI=1S/C11H13FO4S/c1-8-3-4-10(17(13,14)15-2)9(5-8)11(12)6-16-7-11/h3-5H,6-7H2,1-2H3
InChIKeyVFXOCONPRJZXRM-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate

methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate (PubChem CID 118560250) has the molecular formula C11H13FO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate.

Molecular Properties

Compound Namemethyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate
PubChem CID118560250
Molecular FormulaC11H13FO4S
Molecular Weight260.29 g/mol
Exact Mass260.05
IUPAC Namemethyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate
SMILESCOS(=O)(=O)c1ccc(C)cc1C1(F)COC1
InChIInChI=1S/C11H13FO4S/c1-8-3-4-10(17(13,14)15-2)9(5-8)11(12)6-16-7-11/h3-5H,6-7H2,1-2H3
InChIKeyVFXOCONPRJZXRM-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,2-dimethyl-1,3-dioxan-5-yl)-4-methylbenzenesulfonate
CID 87407173
methyl 2-[1-(hydroxymethyl)-4-methylidenecyclohexyl]-4-methylbenzenesulfonate
CID 87090994
methyl 4-methyl-2-[(4R)-1,3-oxazolidin-4-yl]benzenesulfonate
CID 175552480
methyl 2-(5-chloro-7-hydroxy-2-methyl-3H-1-benzofuran-2-yl)-4-methylbenzenesulfonate
CID 91613466
methyl 2-(2,2-dimethyl-1,3-dioxol-4-yl)-4-methylbenzenesulfonate
CID 19049213
methyl 4-methyl-2-(3-methylidenecyclobutyl)benzenesulfonate
CID 118078733
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
3-(chloromethyl)-3-(2-fluoro-5-methylphenyl)oxetane
CID 156576161
methyl 4-methyl-2-(1-methylpyrrolidin-3-yl)benzenesulfonate
CID 175699339
methyl 2-[(2S,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]-4-methylbenzenesulfonate
CID 118453613
methyl 6-methylnaphthalene-2-sulfonate
CID 101111367
2-methoxy-4-methylbenzenesulfonyl fluoride
CID 141209179

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate?
The IUPAC name of methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate (CID 118560250) is methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate.
What is the SMILES notation for methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate?
The canonical SMILES for methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate is COS(=O)(=O)c1ccc(C)cc1C1(F)COC1.
What is the InChIKey of methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate?
The InChIKey is VFXOCONPRJZXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4S/c1-8-3-4-10(17(13,14)15-2)9(5-8)11(12)6-16-7-11/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate?
methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate has a molecular weight of 260.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluorooxetan-3-yl)-4-methylbenzenesulfonate is sourced from PubChem (CID 118560250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).