[(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate

C17H25FO7S — CID 56618776

IUPAC[(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate
SMILESCOCOC[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](F)[C@H]1OCOC
InChIInChI=1S/C17H25FO7S/c1-12-4-6-14(7-5-12)26(19,20)25-15-8-13(9-23-10-21-2)17(16(15)18)24-11-22-3/h4-7,13,15-17H,8-11H2,1-3H3/t13-,15+,16-,17-/m0/s1
InChIKeyLEUSTTZWVDTAII-ORQFMDKSSA-N
MW392.45 g/mol
LogP2.04
Rot. Bonds10

About [(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate

[(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate (PubChem CID 56618776) has the molecular formula C17H25FO7S and a molecular weight of 392.45 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate
PubChem CID56618776
Molecular FormulaC17H25FO7S
Molecular Weight392.45 g/mol
Exact Mass392.13
IUPAC Name[(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate
SMILESCOCOC[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](F)[C@H]1OCOC
InChIInChI=1S/C17H25FO7S/c1-12-4-6-14(7-5-12)26(19,20)25-15-8-13(9-23-10-21-2)17(16(15)18)24-11-22-3/h4-7,13,15-17H,8-11H2,1-3H3/t13-,15+,16-,17-/m0/s1
InChIKeyLEUSTTZWVDTAII-ORQFMDKSSA-N
XLogP2.04
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate (CID 56618776) is [(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate is COCOC[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](F)[C@H]1OCOC.
What is the InChIKey of [(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate?
The InChIKey is LEUSTTZWVDTAII-ORQFMDKSSA-N. The full InChI is InChI=1S/C17H25FO7S/c1-12-4-6-14(7-5-12)26(19,20)25-15-8-13(9-23-10-21-2)17(16(15)18)24-11-22-3/h4-7,13,15-17H,8-11H2,1-3H3/t13-,15+,16-,17-/m0/s1.
What are the key properties of [(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate?
[(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate has a molecular weight of 392.45 g/mol, XLogP of 2.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-2-fluoro-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclopentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 56618776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).