[3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate

C14H18FNO5S — CID 90026272

IUPAC[3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OCC1OC2(CCCC2)OC1c1ccccc1F
InChIInChI=1S/C14H18FNO5S/c15-11-6-2-1-5-10(11)13-12(9-19-22(16,17)18)20-14(21-13)7-3-4-8-14/h1-2,5-6,12-13H,3-4,7-9H2,(H2,16,17,18)
InChIKeyVKMLNJFIOWLBLW-UHFFFAOYSA-N
MW331.36 g/mol
LogP1.77
Rot. Bonds4

About [3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate

[3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate (PubChem CID 90026272) has the molecular formula C14H18FNO5S and a molecular weight of 331.36 g/mol. Its IUPAC name is [3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
PubChem CID90026272
Molecular FormulaC14H18FNO5S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC Name[3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OCC1OC2(CCCC2)OC1c1ccccc1F
InChIInChI=1S/C14H18FNO5S/c15-11-6-2-1-5-10(11)13-12(9-19-22(16,17)18)20-14(21-13)7-3-4-8-14/h1-2,5-6,12-13H,3-4,7-9H2,(H2,16,17,18)
InChIKeyVKMLNJFIOWLBLW-UHFFFAOYSA-N
XLogP1.77
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate?
The IUPAC name of [3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate (CID 90026272) is [3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate.
What is the SMILES notation for [3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate?
The canonical SMILES for [3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate is NS(=O)(=O)OCC1OC2(CCCC2)OC1c1ccccc1F.
What is the InChIKey of [3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate?
The InChIKey is VKMLNJFIOWLBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5S/c15-11-6-2-1-5-10(11)13-12(9-19-22(16,17)18)20-14(21-13)7-3-4-8-14/h1-2,5-6,12-13H,3-4,7-9H2,(H2,16,17,18).
What are the key properties of [3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate?
[3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate has a molecular weight of 331.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluorophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate is sourced from PubChem (CID 90026272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).