[(3S,4R)-3-fluorooxan-4-yl] methanesulfonate

C6H11FO4S — CID 99771020

IUPAC[(3S,4R)-3-fluorooxan-4-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CCOC[C@@H]1F
InChIInChI=1S/C6H11FO4S/c1-12(8,9)11-6-2-3-10-4-5(6)7/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyISMGDABABBATQE-NTSWFWBYSA-N
MW198.21 g/mol
LogP0.09
Rot. Bonds2

About [(3S,4R)-3-fluorooxan-4-yl] methanesulfonate

[(3S,4R)-3-fluorooxan-4-yl] methanesulfonate (PubChem CID 99771020) has the molecular formula C6H11FO4S and a molecular weight of 198.21 g/mol. Its IUPAC name is [(3S,4R)-3-fluorooxan-4-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,4R)-3-fluorooxan-4-yl] methanesulfonate
PubChem CID99771020
Molecular FormulaC6H11FO4S
Molecular Weight198.21 g/mol
Exact Mass198.04
IUPAC Name[(3S,4R)-3-fluorooxan-4-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1CCOC[C@@H]1F
InChIInChI=1S/C6H11FO4S/c1-12(8,9)11-6-2-3-10-4-5(6)7/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyISMGDABABBATQE-NTSWFWBYSA-N
XLogP0.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 50.09
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

[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
CID 118540354
2-(3-fluorooxan-4-yl)oxyacetic acid
CID 153364435
methane;(4-methyloxolan-3-yl) methanesulfonate
CID 159316160
[(3S,4S)-4-chlorooxolan-3-yl] methanesulfonate
CID 130969143
(4-fluoro-1-oxothiolan-3-yl) methanesulfonate
CID 174356599
(5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate
CID 155217737
[(1S,2R)-2-methylcyclopropyl] methanesulfonate
CID 58208879
(3S,4S)-3-fluoro-4-methyloxane;molecular hydrogen
CID 177003690
1,3-dioxan-5-yl methanesulfonate
CID 87145113
[(1S,2S)-2-morpholin-4-ylcyclohexyl] methanesulfonate
CID 16738423
[2-(1,3-dioxolan-2-yl)cyclopentyl] methanesulfonate
CID 123740524
[(1R,2S)-2-methylcyclohexyl] methanesulfonate
CID 86685285

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-fluorooxan-4-yl] methanesulfonate?
The IUPAC name of [(3S,4R)-3-fluorooxan-4-yl] methanesulfonate (CID 99771020) is [(3S,4R)-3-fluorooxan-4-yl] methanesulfonate.
What is the SMILES notation for [(3S,4R)-3-fluorooxan-4-yl] methanesulfonate?
The canonical SMILES for [(3S,4R)-3-fluorooxan-4-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1CCOC[C@@H]1F.
What is the InChIKey of [(3S,4R)-3-fluorooxan-4-yl] methanesulfonate?
The InChIKey is ISMGDABABBATQE-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H11FO4S/c1-12(8,9)11-6-2-3-10-4-5(6)7/h5-6H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of [(3S,4R)-3-fluorooxan-4-yl] methanesulfonate?
[(3S,4R)-3-fluorooxan-4-yl] methanesulfonate has a molecular weight of 198.21 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-fluorooxan-4-yl] methanesulfonate is sourced from PubChem (CID 99771020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).