(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate

C19H28F2O6S — CID 157477920

IUPAC(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(F)CCOCC2)cc1.OCC1(F)CCOCC1
InChIInChI=1S/C13H17FO4S.C6H11FO2/c1-11-2-4-12(5-3-11)19(15,16)18-10-13(14)6-8-17-9-7-13;7-6(5-8)1-3-9-4-2-6/h2-5H,6-10H2,1H3;8H,1-5H2
InChIKeyBVUUYDOPIIBDPU-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.72
Rot. Bonds5

About (4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate

(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 157477920) has the molecular formula C19H28F2O6S and a molecular weight of 422.49 g/mol. Its IUPAC name is (4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID157477920
Molecular FormulaC19H28F2O6S
Molecular Weight422.49 g/mol
Exact Mass422.16
IUPAC Name(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(F)CCOCC2)cc1.OCC1(F)CCOCC1
InChIInChI=1S/C13H17FO4S.C6H11FO2/c1-11-2-4-12(5-3-11)19(15,16)18-10-13(14)6-8-17-9-7-13;7-6(5-8)1-3-9-4-2-6/h2-5H,6-10H2,1H3;8H,1-5H2
InChIKeyBVUUYDOPIIBDPU-UHFFFAOYSA-N
XLogP2.72
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 135152125
(4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate
CID 159485070
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 159152785
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 175985803
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706

Frequently Asked Questions

What is the IUPAC name of (4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate (CID 157477920) is (4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(F)CCOCC2)cc1.OCC1(F)CCOCC1.
What is the InChIKey of (4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is BVUUYDOPIIBDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO4S.C6H11FO2/c1-11-2-4-12(5-3-11)19(15,16)18-10-13(14)6-8-17-9-7-13;7-6(5-8)1-3-9-4-2-6/h2-5H,6-10H2,1H3;8H,1-5H2.
What are the key properties of (4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate?
(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 422.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 157477920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).