[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate

C17H27FO5S — CID 142505105

IUPAC[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
SMILESCOC(C)(C)CCOC(C)(C)CCOS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H27FO5S/c1-16(2,21-5)10-12-22-17(3,4)11-13-23-24(19,20)15-8-6-14(18)7-9-15/h6-9H,10-13H2,1-5H3
InChIKeyULWVYFSJWHMYCY-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.53
Rot. Bonds10

About [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate

[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate (PubChem CID 142505105) has the molecular formula C17H27FO5S and a molecular weight of 362.46 g/mol. Its IUPAC name is [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
PubChem CID142505105
Molecular FormulaC17H27FO5S
Molecular Weight362.46 g/mol
Exact Mass362.16
IUPAC Name[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
SMILESCOC(C)(C)CCOC(C)(C)CCOS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H27FO5S/c1-16(2,21-5)10-12-22-17(3,4)11-13-23-24(19,20)15-8-6-14(18)7-9-15/h6-9H,10-13H2,1-5H3
InChIKeyULWVYFSJWHMYCY-UHFFFAOYSA-N
XLogP3.53
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethoxy)-3-methylbutyl] 4-fluorobenzenesulfonate
CID 154937629
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
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
[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
5,5,6,6,6-pentafluorohexyl 4-methylbenzenesulfonate
CID 139711244
2-(3-methoxy-3-methylbutoxy)propane-2-sulfonic acid
CID 134602759

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate (CID 142505105) is [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate is COC(C)(C)CCOC(C)(C)CCOS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate?
The InChIKey is ULWVYFSJWHMYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FO5S/c1-16(2,21-5)10-12-22-17(3,4)11-13-23-24(19,20)15-8-6-14(18)7-9-15/h6-9H,10-13H2,1-5H3.
What are the key properties of [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate?
[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate has a molecular weight of 362.46 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxy-3-methylbutoxy)-3-methylbutyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 142505105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).