[(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate

C18H22O5S — CID 134882673

IUPAC[(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C18H22O5S/c1-15-7-9-18(10-8-15)24(20,21)23-12-11-17(19)14-22-13-16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3/t17-/m1/s1
InChIKeyKYJKWEHBWFCYOQ-QGZVFWFLSA-N
MW350.44 g/mol
LogP2.67
Rot. Bonds9

About [(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate

[(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate (PubChem CID 134882673) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is [(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
PubChem CID134882673
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name[(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC[C@@H](O)COCc2ccccc2)cc1
InChIInChI=1S/C18H22O5S/c1-15-7-9-18(10-8-15)24(20,21)23-12-11-17(19)14-22-13-16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3/t17-/m1/s1
InChIKeyKYJKWEHBWFCYOQ-QGZVFWFLSA-N
XLogP2.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.67
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 [(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate (CID 134882673) is [(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC[C@@H](O)COCc2ccccc2)cc1.
What is the InChIKey of [(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
The InChIKey is KYJKWEHBWFCYOQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22O5S/c1-15-7-9-18(10-8-15)24(20,21)23-12-11-17(19)14-22-13-16-5-3-2-4-6-16/h2-10,17,19H,11-14H2,1H3/t17-/m1/s1.
What are the key properties of [(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate?
[(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate has a molecular weight of 350.44 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-4-phenylmethoxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134882673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).