(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate

C13H18FNO3S — CID 135152125

IUPAC(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(F)CCNCC2)cc1
InChIInChI=1S/C13H18FNO3S/c1-11-2-4-12(5-3-11)19(16,17)18-10-13(14)6-8-15-9-7-13/h2-5,15H,6-10H2,1H3
InChIKeySOCAQDWJJVSVKY-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.79
Rot. Bonds4

About (4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate

(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 135152125) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is (4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID135152125
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(F)CCNCC2)cc1
InChIInChI=1S/C13H18FNO3S/c1-11-2-4-12(5-3-11)19(16,17)18-10-13(14)6-8-15-9-7-13/h2-5,15H,6-10H2,1H3
InChIKeySOCAQDWJJVSVKY-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate
CID 157477920
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885

Frequently Asked Questions

What is the IUPAC name of (4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate (CID 135152125) is (4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(F)CCNCC2)cc1.
What is the InChIKey of (4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is SOCAQDWJJVSVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-11-2-4-12(5-3-11)19(16,17)18-10-13(14)6-8-15-9-7-13/h2-5,15H,6-10H2,1H3.
What are the key properties of (4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate?
(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 287.36 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135152125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).