methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate

C14H15FO5S — CID 11493366

IUPACmethyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate
SMILESCOC(=O)[C@@H](F)[C@@H]1C=CC[C@H]1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15FO5S/c1-19-14(16)13(15)11-8-5-9-12(11)20-21(17,18)10-6-3-2-4-7-10/h2-8,11-13H,9H2,1H3/t11-,12-,13+/m1/s1
InChIKeyNBVJSGWETMJDTC-UPJWGTAASA-N
MW314.33 g/mol
LogP1.85
Rot. Bonds5

About methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate

methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate (PubChem CID 11493366) has the molecular formula C14H15FO5S and a molecular weight of 314.33 g/mol. Its IUPAC name is methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate
PubChem CID11493366
Molecular FormulaC14H15FO5S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Namemethyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate
SMILESCOC(=O)[C@@H](F)[C@@H]1C=CC[C@H]1OS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H15FO5S/c1-19-14(16)13(15)11-8-5-9-12(11)20-21(17,18)10-6-3-2-4-7-10/h2-8,11-13H,9H2,1H3/t11-,12-,13+/m1/s1
InChIKeyNBVJSGWETMJDTC-UPJWGTAASA-N
XLogP1.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate?
The IUPAC name of methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate (CID 11493366) is methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate.
What is the SMILES notation for methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate?
The canonical SMILES for methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate is COC(=O)[C@@H](F)[C@@H]1C=CC[C@H]1OS(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate?
The InChIKey is NBVJSGWETMJDTC-UPJWGTAASA-N. The full InChI is InChI=1S/C14H15FO5S/c1-19-14(16)13(15)11-8-5-9-12(11)20-21(17,18)10-6-3-2-4-7-10/h2-8,11-13H,9H2,1H3/t11-,12-,13+/m1/s1.
What are the key properties of methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate?
methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate has a molecular weight of 314.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R,5R)-5-(benzenesulfonyloxy)cyclopent-2-en-1-yl]-2-fluoroacetate is sourced from PubChem (CID 11493366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).