[(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate

C16H17FO4S — CID 166174460

IUPAC[(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate
SMILESC[C@@](CO)(COS(=O)(=O)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C16H17FO4S/c1-16(11-18,13-6-5-7-14(17)10-13)12-21-22(19,20)15-8-3-2-4-9-15/h2-10,18H,11-12H2,1H3/t16-/m1/s1
InChIKeySKKAPXKSOOJHRE-MRXNPFEDSA-N
MW324.37 g/mol
LogP2.48
Rot. Bonds6

About [(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate

[(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate (PubChem CID 166174460) has the molecular formula C16H17FO4S and a molecular weight of 324.37 g/mol. Its IUPAC name is [(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate
PubChem CID166174460
Molecular FormulaC16H17FO4S
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name[(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate
SMILESC[C@@](CO)(COS(=O)(=O)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C16H17FO4S/c1-16(11-18,13-6-5-7-14(17)10-13)12-21-22(19,20)15-8-3-2-4-9-15/h2-10,18H,11-12H2,1H3/t16-/m1/s1
InChIKeySKKAPXKSOOJHRE-MRXNPFEDSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)ethyl 4-methylbenzenesulfonate
CID 17390106
[(2R,3R)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 87811172
[(3R,4R)-4-fluoro-3-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate
CID 101519016
[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl] 4-methylbenzenesulfonate
CID 134930965
[(2S,3S)-3-fluoro-2-hydroxy-3-phenylpropyl] 4-methylbenzenesulfonate
CID 135076035
(R)-6-fluoro-8-hydroxy-6-phenyloctyl 4-methylbenzenesulfonate
CID 138375680
(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol
CID 154713335
5-(Perfluorophenyl)pentyl 4-methylbenzenesulfonate
CID 163297734
(R)-2-(2,4-difluorophenyl)-2,3-dihydroxypropyl benzenesulfonate
CID 166174414
(R)-3-hydroxy-2-methyl-2-(3-(trifluoromethyl)phenyl)propyl benzenesulfonate
CID 166174471
2,6-Difluorobenzyl-4-methyl benzene sulfonate
CID 171904796
(3,3-Difluoro-4-hydroxy-4-phenylbut-1-en-2-yl) 4-methylbenzenesulfonate
CID 177849826

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate?
The IUPAC name of [(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate (CID 166174460) is [(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate.
What is the SMILES notation for [(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate?
The canonical SMILES for [(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate is C[C@@](CO)(COS(=O)(=O)c1ccccc1)c1cccc(F)c1.
What is the InChIKey of [(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate?
The InChIKey is SKKAPXKSOOJHRE-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17FO4S/c1-16(11-18,13-6-5-7-14(17)10-13)12-21-22(19,20)15-8-3-2-4-9-15/h2-10,18H,11-12H2,1H3/t16-/m1/s1.
What are the key properties of [(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate?
[(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate has a molecular weight of 324.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3-fluorophenyl)-3-hydroxy-2-methylpropyl] benzenesulfonate is sourced from PubChem (CID 166174460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).