2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate

C14H19FO4S — CID 86707287

IUPAC2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@H]2CCOC[C@H]2F)cc1
InChIInChI=1S/C14H19FO4S/c1-11-2-4-13(5-3-11)20(16,17)19-9-7-12-6-8-18-10-14(12)15/h2-5,12,14H,6-10H2,1H3/t12-,14-/m1/s1
InChIKeyRGMGBLCACDDSSI-TZMCWYRMSA-N
MW302.37 g/mol
LogP2.47
Rot. Bonds5

About 2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate

2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 86707287) has the molecular formula C14H19FO4S and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate
PubChem CID86707287
Molecular FormulaC14H19FO4S
Molecular Weight302.37 g/mol
Exact Mass302.10
IUPAC Name2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@H]2CCOC[C@H]2F)cc1
InChIInChI=1S/C14H19FO4S/c1-11-2-4-13(5-3-11)20(16,17)19-9-7-12-6-8-18-10-14(12)15/h2-5,12,14H,6-10H2,1H3/t12-,14-/m1/s1
InChIKeyRGMGBLCACDDSSI-TZMCWYRMSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate (CID 86707287) is 2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@H]2CCOC[C@H]2F)cc1.
What is the InChIKey of 2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is RGMGBLCACDDSSI-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H19FO4S/c1-11-2-4-13(5-3-11)20(16,17)19-9-7-12-6-8-18-10-14(12)15/h2-5,12,14H,6-10H2,1H3/t12-,14-/m1/s1.
What are the key properties of 2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate?
2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 302.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-fluorooxan-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86707287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).