[(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate

C22H29O3PS — CID 11502314

IUPAC[(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate
SMILESCC(C)[C@@H]([C@@H]1CCC[C@@H]1OS(C)(=O)=O)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29O3PS/c1-17(2)22(20-15-10-16-21(20)25-27(3,23)24)26(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,17,20-22H,10,15-16H2,1-3H3/t20-,21+,22+/m1/s1
InChIKeyCFOBLHDEXHJZPY-FSSWDIPSSA-N
MW404.51 g/mol
LogP4.29
Rot. Bonds7

About [(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate

[(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate (PubChem CID 11502314) has the molecular formula C22H29O3PS and a molecular weight of 404.51 g/mol. Its IUPAC name is [(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate
PubChem CID11502314
Molecular FormulaC22H29O3PS
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name[(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate
SMILESCC(C)[C@@H]([C@@H]1CCC[C@@H]1OS(C)(=O)=O)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29O3PS/c1-17(2)22(20-15-10-16-21(20)25-27(3,23)24)26(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,17,20-22H,10,15-16H2,1-3H3/t20-,21+,22+/m1/s1
InChIKeyCFOBLHDEXHJZPY-FSSWDIPSSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate?
The IUPAC name of [(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate (CID 11502314) is [(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate.
What is the SMILES notation for [(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate?
The canonical SMILES for [(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate is CC(C)[C@@H]([C@@H]1CCC[C@@H]1OS(C)(=O)=O)P(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate?
The InChIKey is CFOBLHDEXHJZPY-FSSWDIPSSA-N. The full InChI is InChI=1S/C22H29O3PS/c1-17(2)22(20-15-10-16-21(20)25-27(3,23)24)26(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,17,20-22H,10,15-16H2,1-3H3/t20-,21+,22+/m1/s1.
What are the key properties of [(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate?
[(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate has a molecular weight of 404.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[(1S)-1-diphenylphosphanyl-2-methylpropyl]cyclopentyl] methanesulfonate is sourced from PubChem (CID 11502314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).