[(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium

C17H21FNO3S+ — CID 7288006

IUPAC[(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium
SMILESCC[C@@H](C)[NH2+]Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FNO3S/c1-3-13(2)19-12-14-4-8-16(9-5-14)22-23(20,21)17-10-6-15(18)7-11-17/h4-11,13,19H,3,12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyWGHZWTWGJSYGFC-CYBMUJFWSA-O
MW338.42 g/mol
LogP2.46
Rot. Bonds7

About [(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium

[(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium (PubChem CID 7288006) has the molecular formula C17H21FNO3S+ and a molecular weight of 338.42 g/mol. Its IUPAC name is [(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium.

Molecular Properties

Compound Name[(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium
PubChem CID7288006
Molecular FormulaC17H21FNO3S+
Molecular Weight338.42 g/mol
Exact Mass338.12
IUPAC Name[(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium
SMILESCC[C@@H](C)[NH2+]Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FNO3S/c1-3-13(2)19-12-14-4-8-16(9-5-14)22-23(20,21)17-10-6-15(18)7-11-17/h4-11,13,19H,3,12H2,1-2H3/p+1/t13-/m1/s1
InChIKeyWGHZWTWGJSYGFC-CYBMUJFWSA-O
XLogP2.46
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium with MolForge

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Related Compounds

[4-[[butanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3571158
[4-[[dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3297621
[4-[[butan-2-yl-(2,2-diphenylacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952767
[4-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5219274
[4-[[butan-2-yl-(3,4-dichlorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3952770
[4-[[(4-fluorophenyl)methyl-pentanoylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3963553
[4-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135382
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004
[4-[[(2,6-dimethoxybenzoyl)-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775837
[4-[[methyl-[(2S)-2-methylbutyl]amino]methyl]phenyl] 4-methylbenzenesulfonate
CID 18649060
[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4985494
[4-[[cyclopropyl(2-ethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110922

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium?
The IUPAC name of [(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium (CID 7288006) is [(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium.
What is the SMILES notation for [(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium?
The canonical SMILES for [(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium is CC[C@@H](C)[NH2+]Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium?
The InChIKey is WGHZWTWGJSYGFC-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H20FNO3S/c1-3-13(2)19-12-14-4-8-16(9-5-14)22-23(20,21)17-10-6-15(18)7-11-17/h4-11,13,19H,3,12H2,1-2H3/p+1/t13-/m1/s1.
What are the key properties of [(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium?
[(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium has a molecular weight of 338.42 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl]-[[4-(4-fluorophenyl)sulfonyloxyphenyl]methyl]azanium is sourced from PubChem (CID 7288006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).