[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate

C15H15FO4S — CID 87403006

IUPAC[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H15FO4S/c1-11-2-8-14(9-3-11)21(18,19)20-10-15(17)12-4-6-13(16)7-5-12/h2-9,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyJDSMJWPBAWPEGQ-HNNXBMFYSA-N
MW310.35 g/mol
LogP2.57
Rot. Bonds5

About [(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate

[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 87403006) has the molecular formula C15H15FO4S and a molecular weight of 310.35 g/mol. Its IUPAC name is [(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
PubChem CID87403006
Molecular FormulaC15H15FO4S
Molecular Weight310.35 g/mol
Exact Mass310.07
IUPAC Name[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H15FO4S/c1-11-2-8-14(9-3-11)21(18,19)20-10-15(17)12-4-6-13(16)7-5-12/h2-9,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyJDSMJWPBAWPEGQ-HNNXBMFYSA-N
XLogP2.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.57
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

(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
Benzyl tosylate
CID 160558
4-(Hydroxymethyl)benzenesulfonate
CID 9543135
2,2,2-Trifluoro-1-phenylethyl p-toluenesulfonate
CID 285387
(Pentafluorophenyl)methyl 4-methylbenzene-1-sulfonate
CID 2775939
(1R)-1-(4-methanesulfonylphenyl)ethan-1-ol
CID 25324440
(1R,2R)-2-hydroxycyclohexyl 4-methylbenzenesulfonate
CID 10934531
4-(Hydroxymethyl)benzenesulfonic acid
CID 441138
[2,2,2-Trifluoro-1-(4-methylphenyl)ethyl] 4-methylbenzenesulfonate
CID 285388
(1R,2S)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56659315
(1R,2R)-1-(4-methylsulfonylphenyl)propane-1,2,3-triol
CID 56669659

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate (CID 87403006) is [(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)c2ccc(F)cc2)cc1.
What is the InChIKey of [(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
The InChIKey is JDSMJWPBAWPEGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15FO4S/c1-11-2-8-14(9-3-11)21(18,19)20-10-15(17)12-4-6-13(16)7-5-12/h2-9,15,17H,10H2,1H3/t15-/m0/s1.
What are the key properties of [(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate has a molecular weight of 310.35 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87403006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).