[(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate

C21H23FO5S — CID 163616551

IUPAC[(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate
SMILESCC(=O)OC1CC[C@@](COS(=O)(=O)c2ccc(C)cc2)(c2cccc(F)c2)C1
InChIInChI=1S/C21H23FO5S/c1-15-6-8-20(9-7-15)28(24,25)26-14-21(17-4-3-5-18(22)12-17)11-10-19(13-21)27-16(2)23/h3-9,12,19H,10-11,13-14H2,1-2H3/t19?,21-/m1/s1
InChIKeyHKMNVTHHRMORND-VGAJERRHSA-N
MW406.48 g/mol
LogP3.89
Rot. Bonds6

About [(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate

[(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate (PubChem CID 163616551) has the molecular formula C21H23FO5S and a molecular weight of 406.48 g/mol. Its IUPAC name is [(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate.

Molecular Properties

Compound Name[(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate
PubChem CID163616551
Molecular FormulaC21H23FO5S
Molecular Weight406.48 g/mol
Exact Mass406.13
IUPAC Name[(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate
SMILESCC(=O)OC1CC[C@@](COS(=O)(=O)c2ccc(C)cc2)(c2cccc(F)c2)C1
InChIInChI=1S/C21H23FO5S/c1-15-6-8-20(9-7-15)28(24,25)26-14-21(17-4-3-5-18(22)12-17)11-10-19(13-21)27-16(2)23/h3-9,12,19H,10-11,13-14H2,1-2H3/t19?,21-/m1/s1
InChIKeyHKMNVTHHRMORND-VGAJERRHSA-N
XLogP3.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
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 [(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate?
The IUPAC name of [(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate (CID 163616551) is [(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate.
What is the SMILES notation for [(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate?
The canonical SMILES for [(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate is CC(=O)OC1CC[C@@](COS(=O)(=O)c2ccc(C)cc2)(c2cccc(F)c2)C1.
What is the InChIKey of [(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate?
The InChIKey is HKMNVTHHRMORND-VGAJERRHSA-N. The full InChI is InChI=1S/C21H23FO5S/c1-15-6-8-20(9-7-15)28(24,25)26-14-21(17-4-3-5-18(22)12-17)11-10-19(13-21)27-16(2)23/h3-9,12,19H,10-11,13-14H2,1-2H3/t19?,21-/m1/s1.
What are the key properties of [(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate?
[(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate has a molecular weight of 406.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]cyclopentyl] acetate is sourced from PubChem (CID 163616551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).