[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate

C14H17F3O3S — CID 134842633

IUPAC[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CC[C@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C14H17F3O3S/c1-10-2-6-13(7-3-10)21(18,19)20-9-11-4-5-12(8-11)14(15,16)17/h2-3,6-7,11-12H,4-5,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyFNVOURUNFIFRKK-RYUDHWBXSA-N
MW322.35 g/mol
LogP3.68
Rot. Bonds4

About [(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate

[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate (PubChem CID 134842633) has the molecular formula C14H17F3O3S and a molecular weight of 322.35 g/mol. Its IUPAC name is [(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
PubChem CID134842633
Molecular FormulaC14H17F3O3S
Molecular Weight322.35 g/mol
Exact Mass322.09
IUPAC Name[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2CC[C@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C14H17F3O3S/c1-10-2-6-13(7-3-10)21(18,19)20-9-11-4-5-12(8-11)14(15,16)17/h2-3,6-7,11-12H,4-5,8-9H2,1H3/t11-,12-/m0/s1
InChIKeyFNVOURUNFIFRKK-RYUDHWBXSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 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-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
CID 76763610
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[(2R)-azetidin-2-yl]methyl 4-methylbenzenesulfonate
CID 174643912
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
[4-[S-methyl-N-(4-methylphenyl)sulfonylsulfinimidoyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 142383289
tert-butyl 2-tert-butyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 155600125

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate (CID 134842633) is [(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@H](C(F)(F)F)C2)cc1.
What is the InChIKey of [(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
The InChIKey is FNVOURUNFIFRKK-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17F3O3S/c1-10-2-6-13(7-3-10)21(18,19)20-9-11-4-5-12(8-11)14(15,16)17/h2-3,6-7,11-12H,4-5,8-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of [(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate?
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate has a molecular weight of 322.35 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134842633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).