[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate

C15H14ClFO4S — CID 118276750

IUPAC[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H14ClFO4S/c1-10-2-5-12(6-3-10)22(19,20)21-9-15(18)11-4-7-14(17)13(16)8-11/h2-8,15,18H,9H2,1H3/t15-/m1/s1
InChIKeyIKCMGSIWIYGDPJ-OAHLLOKOSA-N
MW344.79 g/mol
LogP3.23
Rot. Bonds5

About [(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate

[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate (PubChem CID 118276750) has the molecular formula C15H14ClFO4S and a molecular weight of 344.79 g/mol. Its IUPAC name is [(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
PubChem CID118276750
Molecular FormulaC15H14ClFO4S
Molecular Weight344.79 g/mol
Exact Mass344.03
IUPAC Name[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C15H14ClFO4S/c1-10-2-5-12(6-3-10)22(19,20)21-9-15(18)11-4-7-14(17)13(16)8-11/h2-8,15,18H,9H2,1H3/t15-/m1/s1
InChIKeyIKCMGSIWIYGDPJ-OAHLLOKOSA-N
XLogP3.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 53.23
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-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 23242292
[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 10757322
[3-[bis(4-chlorophenyl)methylamino]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 58273125
[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)ethyl] 4-methylbenzenesulfonate
CID 87185696
[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 71817344
2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 23076687
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87402550
[(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
3-(3-chloro-4-fluorophenyl)-3-hydroxypropanal
CID 114795328
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate (CID 118276750) is [(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of [(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
The InChIKey is IKCMGSIWIYGDPJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H14ClFO4S/c1-10-2-5-12(6-3-10)22(19,20)21-9-15(18)11-4-7-14(17)13(16)8-11/h2-8,15,18H,9H2,1H3/t15-/m1/s1.
What are the key properties of [(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate?
[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate has a molecular weight of 344.79 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 118276750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).