(2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate

C20H24O5S — CID 5246427

IUPAC(2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate
SMILESCOC1(c2ccccc2)CCC(OS(=O)(=O)c2ccc(C)cc2)C1(C)O
InChIInChI=1S/C20H24O5S/c1-15-9-11-17(12-10-15)26(22,23)25-18-13-14-20(24-3,19(18,2)21)16-7-5-4-6-8-16/h4-12,18,21H,13-14H2,1-3H3
InChIKeyMZTOJPUQBHJEQZ-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.16
Rot. Bonds5

About (2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate

(2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate (PubChem CID 5246427) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is (2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate
PubChem CID5246427
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name(2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate
SMILESCOC1(c2ccccc2)CCC(OS(=O)(=O)c2ccc(C)cc2)C1(C)O
InChIInChI=1S/C20H24O5S/c1-15-9-11-17(12-10-15)26(22,23)25-18-13-14-20(24-3,19(18,2)21)16-7-5-4-6-8-16/h4-12,18,21H,13-14H2,1-3H3
InChIKeyMZTOJPUQBHJEQZ-UHFFFAOYSA-N
XLogP3.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.16
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 (2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate?
The IUPAC name of (2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate (CID 5246427) is (2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate is COC1(c2ccccc2)CCC(OS(=O)(=O)c2ccc(C)cc2)C1(C)O.
What is the InChIKey of (2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate?
The InChIKey is MZTOJPUQBHJEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S/c1-15-9-11-17(12-10-15)26(22,23)25-18-13-14-20(24-3,19(18,2)21)16-7-5-4-6-8-16/h4-12,18,21H,13-14H2,1-3H3.
What are the key properties of (2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate?
(2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate has a molecular weight of 376.47 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methoxy-2-methyl-3-phenylcyclopentyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 5246427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).