[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate

C13H16F2O3S — CID 89368962

IUPAC[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@@H](C(F)F)C2)cc1
InChIInChI=1S/C13H16F2O3S/c1-9-2-6-12(7-3-9)19(16,17)18-11-5-4-10(8-11)13(14)15/h2-3,6-7,10-11,13H,4-5,8H2,1H3/t10-,11+/m1/s1
InChIKeyXEUWFBKGLKTQDB-MNOVXSKESA-N
MW290.33 g/mol
LogP3.13
Rot. Bonds4

About [(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate

[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate (PubChem CID 89368962) has the molecular formula C13H16F2O3S and a molecular weight of 290.33 g/mol. Its IUPAC name is [(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate
PubChem CID89368962
Molecular FormulaC13H16F2O3S
Molecular Weight290.33 g/mol
Exact Mass290.08
IUPAC Name[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC[C@@H](C(F)F)C2)cc1
InChIInChI=1S/C13H16F2O3S/c1-9-2-6-12(7-3-9)19(16,17)18-11-5-4-10(8-11)13(14)15/h2-3,6-7,10-11,13H,4-5,8H2,1H3/t10-,11+/m1/s1
InChIKeyXEUWFBKGLKTQDB-MNOVXSKESA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[(2R,6R)-2,6-dimethyloxan-4-yl] 4-methylbenzenesulfonate
CID 87133597
[4-(2,4,4-trimethylpentan-2-yl)cyclohexyl] 4-methylbenzenesulfonate
CID 15279374
[(3R)-5-methylthiolan-3-yl] 4-methylbenzenesulfonate
CID 89203015
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[4-(5-methylpyrimidin-2-yl)oxycyclohexyl] 4-methylbenzenesulfonate
CID 87147417
[3-(4-bromopyrazol-1-yl)cyclopentyl] 4-methylbenzenesulfonate
CID 168945269
[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl] 4-methylbenzenesulfonate;sulfane
CID 161470733

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate (CID 89368962) is [(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CC[C@@H](C(F)F)C2)cc1.
What is the InChIKey of [(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate?
The InChIKey is XEUWFBKGLKTQDB-MNOVXSKESA-N. The full InChI is InChI=1S/C13H16F2O3S/c1-9-2-6-12(7-3-9)19(16,17)18-11-5-4-10(8-11)13(14)15/h2-3,6-7,10-11,13H,4-5,8H2,1H3/t10-,11+/m1/s1.
What are the key properties of [(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate?
[(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate has a molecular weight of 290.33 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(difluoromethyl)cyclopentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89368962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).