[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

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

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Related Compounds

1,4-Dioxaspiro[4.5]decane, 2-phenyl-
CID 97830
4-[(Benzyloxy)methyl]-1,3-dioxolan-2-one
CID 4166832
2,2-Dimethyl-4-((phenylmethoxy)methyl)-1,3-dioxolane
CID 85795
1,3-Dioxolane, 2,2,4-trimethyl-5-(phenylmethoxy)methyl-, cis-
CID 561179
(4R)-4-(2,2-difluoro-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane
CID 12115894
4-(4-Fluorophenyl)-1,3-dioxolan-2-one
CID 102108256
2,4,5-Trimethyl-2-phenyl-1,3-dioxolane
CID 221655
(S)-4-Benzyloxymethyl-2,2-dimethyl-1,3-dioxolane
CID 10878747
(R)-4-Benzyloxymethyl-2,2-dimethyl-1,3-dioxolane
CID 10944055
2-(2-Fluorophenyl)-2-methyl-1,3-dioxolane
CID 11252353
(4R)-4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane
CID 11277924
2-(4-Fluorophenyl)-2-methyl-1,3-dioxolane
CID 11528458

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).