[3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate

C12H18FNO4S — CID 154937629

IUPAC[3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
SMILESCC(C)(CCOS(=O)(=O)c1ccc(F)cc1)OCN
InChIInChI=1S/C12H18FNO4S/c1-12(2,17-9-14)7-8-18-19(15,16)11-5-3-10(13)4-6-11/h3-6H,7-9,14H2,1-2H3
InChIKeyBPLVHKZYNFEBKI-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.63
Rot. Bonds7

About [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate

[3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate (PubChem CID 154937629) has the molecular formula C12H18FNO4S and a molecular weight of 291.34 g/mol. Its IUPAC name is [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
PubChem CID154937629
Molecular FormulaC12H18FNO4S
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name[3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
SMILESCC(C)(CCOS(=O)(=O)c1ccc(F)cc1)OCN
InChIInChI=1S/C12H18FNO4S/c1-12(2,17-9-14)7-8-18-19(15,16)11-5-3-10(13)4-6-11/h3-6H,7-9,14H2,1-2H3
InChIKeyBPLVHKZYNFEBKI-UHFFFAOYSA-N
XLogP1.63
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
CID 142505105
2-hydroxyethyl 4-fluorobenzenesulfonate
CID 87089418
ethyl 4-fluorobenzenesulfonate
CID 15066302
[3-[4-(4-fluorophenyl)phenyl]-3-hydroxybutyl] benzenesulfonate
CID 21396533
hex-5-ynyl 4-fluorobenzenesulfonate
CID 10777448
(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate
CID 59087607
3-(4-fluorophenyl)sulfonyl-3-methylbutan-1-amine
CID 117036289
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
phenacyl 4-fluorobenzenesulfonate
CID 86156367
[2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate
CID 87995700
[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate
CID 139639337
hexyl 4-[2-methyl-4-(trifluoromethylsulfonyloxy)butan-2-yl]oxybenzenesulfonate
CID 139638843

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate (CID 154937629) is [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate is CC(C)(CCOS(=O)(=O)c1ccc(F)cc1)OCN.
What is the InChIKey of [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate?
The InChIKey is BPLVHKZYNFEBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4S/c1-12(2,17-9-14)7-8-18-19(15,16)11-5-3-10(13)4-6-11/h3-6H,7-9,14H2,1-2H3.
What are the key properties of [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate?
[3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate has a molecular weight of 291.34 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 154937629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).