[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate

C16H18O5S — CID 11267239

IUPAC[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate
SMILESCOc1ccc([C@@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H18O5S/c1-12-3-9-15(10-4-12)22(18,19)21-11-16(17)13-5-7-14(20-2)8-6-13/h3-10,16-17H,11H2,1-2H3/t16-/m0/s1
InChIKeyIDRCGNXBSADXGX-INIZCTEOSA-N
MW322.38 g/mol
LogP2.44
Rot. Bonds6

About [(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate

[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate (PubChem CID 11267239) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate
PubChem CID11267239
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate
SMILESCOc1ccc([C@@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H18O5S/c1-12-3-9-15(10-4-12)22(18,19)21-11-16(17)13-5-7-14(20-2)8-6-13/h3-10,16-17H,11H2,1-2H3/t16-/m0/s1
InChIKeyIDRCGNXBSADXGX-INIZCTEOSA-N
XLogP2.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate (CID 11267239) is [(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate is COc1ccc([C@@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate?
The InChIKey is IDRCGNXBSADXGX-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18O5S/c1-12-3-9-15(10-4-12)22(18,19)21-11-16(17)13-5-7-14(20-2)8-6-13/h3-10,16-17H,11H2,1-2H3/t16-/m0/s1.
What are the key properties of [(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate?
[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate has a molecular weight of 322.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11267239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).