[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate

C12H17FO3S — CID 134895663

IUPAC[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)C(C)(C)F)cc1
InChIInChI=1S/C12H17FO3S/c1-9-5-7-11(8-6-9)17(14,15)16-10(2)12(3,4)13/h5-8,10H,1-4H3/t10-/m1/s1
InChIKeyOHKKBTSIKKHWIM-SNVBAGLBSA-N
MW260.33 g/mol
LogP2.84
Rot. Bonds4

About [(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate

[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate (PubChem CID 134895663) has the molecular formula C12H17FO3S and a molecular weight of 260.33 g/mol. Its IUPAC name is [(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
PubChem CID134895663
Molecular FormulaC12H17FO3S
Molecular Weight260.33 g/mol
Exact Mass260.09
IUPAC Name[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)C(C)(C)F)cc1
InChIInChI=1S/C12H17FO3S/c1-9-5-7-11(8-6-9)17(14,15)16-10(2)12(3,4)13/h5-8,10H,1-4H3/t10-/m1/s1
InChIKeyOHKKBTSIKKHWIM-SNVBAGLBSA-N
XLogP2.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
1-(trifluoromethylsulfanyl)ethyl 4-methylbenzenesulfonate
CID 87666651
2,3-dimethylbutan-2-yl 4-methylbenzenesulfonate
CID 139843459
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] 4-methylbenzenesulfonate
CID 59861105
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
CID 129061748
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
CID 141319014
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate (CID 134895663) is [(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](C)C(C)(C)F)cc1.
What is the InChIKey of [(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is OHKKBTSIKKHWIM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17FO3S/c1-9-5-7-11(8-6-9)17(14,15)16-10(2)12(3,4)13/h5-8,10H,1-4H3/t10-/m1/s1.
What are the key properties of [(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate?
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 260.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134895663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).