[(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate

C18H19FO4S — CID 167425239

IUPAC[(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(c3cccc(F)c3)C[C@H]2CO)cc1
InChIInChI=1S/C18H19FO4S/c1-13-5-7-17(8-6-13)24(21,22)23-12-18(10-15(18)11-20)14-3-2-4-16(19)9-14/h2-9,15,20H,10-12H2,1H3/t15-,18+/m0/s1
InChIKeyFXZHBRDMWDGKHH-MAUKXSAKSA-N
MW350.41 g/mol
LogP2.79
Rot. Bonds6

About [(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate

[(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate (PubChem CID 167425239) has the molecular formula C18H19FO4S and a molecular weight of 350.41 g/mol. Its IUPAC name is [(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate
PubChem CID167425239
Molecular FormulaC18H19FO4S
Molecular Weight350.41 g/mol
Exact Mass350.10
IUPAC Name[(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(c3cccc(F)c3)C[C@H]2CO)cc1
InChIInChI=1S/C18H19FO4S/c1-13-5-7-17(8-6-13)24(21,22)23-12-18(10-15(18)11-20)14-3-2-4-16(19)9-14/h2-9,15,20H,10-12H2,1H3/t15-,18+/m0/s1
InChIKeyFXZHBRDMWDGKHH-MAUKXSAKSA-N
XLogP2.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]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

cis-ethyl (1R,2S)-2-(3-fluorophenyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropane-1-carboxylate
CID 162477283
[2-(3-fluorophenyl)-2-methylcyclopropyl]methanol
CID 81358099
[2-cyclopropyl-2-(3-fluorophenyl)cyclopropyl]methanol
CID 105458990
(2,2-difluorocyclopropyl)methyl 4-methylbenzenesulfonate
CID 86732597
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
[2-ethyl-2-(3-fluorophenyl)cyclopropyl]methanamine
CID 114872926
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
[4-hydroxy-4-(3-methoxyphenyl)-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408498
(4-fluoropiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 135152125
(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl 4-methylbenzenesulfonate
CID 89268299
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate (CID 167425239) is [(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@]2(c3cccc(F)c3)C[C@H]2CO)cc1.
What is the InChIKey of [(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate?
The InChIKey is FXZHBRDMWDGKHH-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H19FO4S/c1-13-5-7-17(8-6-13)24(21,22)23-12-18(10-15(18)11-20)14-3-2-4-16(19)9-14/h2-9,15,20H,10-12H2,1H3/t15-,18+/m0/s1.
What are the key properties of [(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate?
[(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate has a molecular weight of 350.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 167425239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).