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

C15H15FO4S — CID 10757322

IUPAC[(2S)-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-/m1/s1
InChIKeyJDSMJWPBAWPEGQ-OAHLLOKOSA-N
MW310.35 g/mol
LogP2.57
Rot. Bonds5

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

[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 10757322) has the molecular formula C15H15FO4S and a molecular weight of 310.35 g/mol. Its IUPAC name is [(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
PubChem CID10757322
Molecular FormulaC15H15FO4S
Molecular Weight310.35 g/mol
Exact Mass310.07
IUPAC Name[(2S)-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-/m1/s1
InChIKeyJDSMJWPBAWPEGQ-OAHLLOKOSA-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

[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 118276750
[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 23242292
1-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylethanol
CID 72829286
[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate
CID 87185696
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2R)-2-hydroxy-2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl] 4-methylbenzenesulfonate
CID 87352475
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate (CID 10757322) is [(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-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 [(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
The InChIKey is JDSMJWPBAWPEGQ-OAHLLOKOSA-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-/m1/s1.
What are the key properties of [(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
[(2S)-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 [(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10757322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).