[(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate

C13H18O3S — CID 12768474

IUPAC[(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]2C)cc1
InChIInChI=1S/C13H18O3S/c1-10-6-8-12(9-7-10)17(14,15)16-13-5-3-4-11(13)2/h6-9,11,13H,3-5H2,1-2H3/t11-,13-/m1/s1
InChIKeyWHARVEMTFAGNFI-DGCLKSJQSA-N
MW254.35 g/mol
LogP2.89
Rot. Bonds3

About [(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate

[(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate (PubChem CID 12768474) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is [(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate
PubChem CID12768474
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name[(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]2C)cc1
InChIInChI=1S/C13H18O3S/c1-10-6-8-12(9-7-10)17(14,15)16-13-5-3-4-11(13)2/h6-9,11,13H,3-5H2,1-2H3/t11-,13-/m1/s1
InChIKeyWHARVEMTFAGNFI-DGCLKSJQSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate (CID 12768474) is [(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]2C)cc1.
What is the InChIKey of [(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate?
The InChIKey is WHARVEMTFAGNFI-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10-6-8-12(9-7-10)17(14,15)16-13-5-3-4-11(13)2/h6-9,11,13H,3-5H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate?
[(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate has a molecular weight of 254.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-methylcyclopentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12768474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).