[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate

C12H15FO4S — CID 118540354

IUPAC[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCOC[C@@H]2F)cc1
InChIInChI=1S/C12H15FO4S/c1-9-2-4-10(5-3-9)18(14,15)17-12-6-7-16-8-11(12)13/h2-5,11-12H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyHVWYPRXRIOFBAE-RYUDHWBXSA-N
MW274.31 g/mol
LogP1.83
Rot. Bonds3

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

[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate (PubChem CID 118540354) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is [(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
PubChem CID118540354
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCOC[C@@H]2F)cc1
InChIInChI=1S/C12H15FO4S/c1-9-2-4-10(5-3-9)18(14,15)17-12-6-7-16-8-11(12)13/h2-5,11-12H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyHVWYPRXRIOFBAE-RYUDHWBXSA-N
XLogP1.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.83
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

[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate
CID 86707287
[(3S,4R)-3-fluorooxan-4-yl] methanesulfonate
CID 99771020
[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 87301305
[(3aR,6S,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 11482993
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
oxan-4-ol;oxan-4-yl 4-methylbenzenesulfonate
CID 162002712
[(3S,3aR,6S,6aS)-6-bromo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
CID 87179116
(6-iodo-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl) 4-methylbenzenesulfonate
CID 76606887
[(1R,4S,6R,9S)-12-(4-methylphenyl)sulfonyloxy-5-tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-dienyl] 4-methylbenzenesulfonate
CID 14063927
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
CID 102005144
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate (CID 118540354) is [(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CCOC[C@@H]2F)cc1.
What is the InChIKey of [(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is HVWYPRXRIOFBAE-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-9-2-4-10(5-3-9)18(14,15)17-12-6-7-16-8-11(12)13/h2-5,11-12H,6-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate?
[(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 274.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-fluorooxan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118540354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).