[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate

C15H16O4S — CID 141255681

IUPAC[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OC[C@@H](O)c1ccccc1
InChIInChI=1S/C15H16O4S/c1-12-7-5-6-10-15(12)20(17,18)19-11-14(16)13-8-3-2-4-9-13/h2-10,14,16H,11H2,1H3/t14-/m1/s1
InChIKeyTWXXNROVWWMLGA-CQSZACIVSA-N
MW292.36 g/mol
LogP2.43
Rot. Bonds5

About [(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate

[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate (PubChem CID 141255681) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate
PubChem CID141255681
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OC[C@@H](O)c1ccccc1
InChIInChI=1S/C15H16O4S/c1-12-7-5-6-10-15(12)20(17,18)19-11-14(16)13-8-3-2-4-9-13/h2-10,14,16H,11H2,1H3/t14-/m1/s1
InChIKeyTWXXNROVWWMLGA-CQSZACIVSA-N
XLogP2.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.43
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate (CID 141255681) is [(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OC[C@@H](O)c1ccccc1.
What is the InChIKey of [(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate?
The InChIKey is TWXXNROVWWMLGA-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16O4S/c1-12-7-5-6-10-15(12)20(17,18)19-11-14(16)13-8-3-2-4-9-13/h2-10,14,16H,11H2,1H3/t14-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate?
[(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate has a molecular weight of 292.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-phenylethyl] 2-methylbenzenesulfonate is sourced from PubChem (CID 141255681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).