[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate

C12H16O4S — CID 102005144

IUPAC[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]2O)cc1
InChIInChI=1S/C12H16O4S/c1-9-5-7-10(8-6-9)17(14,15)16-12-4-2-3-11(12)13/h5-8,11-13H,2-4H2,1H3/t11-,12-/m1/s1
InChIKeyGPKODTUQMNKQDR-VXGBXAGGSA-N
MW256.32 g/mol
LogP1.61
Rot. Bonds3

About [(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate

[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate (PubChem CID 102005144) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
PubChem CID102005144
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]2O)cc1
InChIInChI=1S/C12H16O4S/c1-9-5-7-10(8-6-9)17(14,15)16-12-4-2-3-11(12)13/h5-8,11-13H,2-4H2,1H3/t11-,12-/m1/s1
InChIKeyGPKODTUQMNKQDR-VXGBXAGGSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
[(1S,2S)-2-methoxycyclohexyl] 4-methylbenzenesulfonate
CID 12700779
[4-hydroxy-3-(4-methylphenyl)sulfonyloxycyclohexyl] 4-methylbenzenesulfonate
CID 118071873
[2-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 12768494
(2-cyclohexylcyclohexyl) 4-methylbenzenesulfonate
CID 18989073
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
[(1S,2S)-3-chloro-2-hydroxycyclohex-3-en-1-yl] 4-methylbenzenesulfonate
CID 87415206
[(3R,4R)-4-(4-methylphenyl)sulfonyloxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 13407996
(5-methylcyclooctyl) 4-methylbenzenesulfonate
CID 20590587
[(3S,4S)-4-(4-methylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-methylbenzenesulfonate
CID 98121390

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate (CID 102005144) is [(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]2O)cc1.
What is the InChIKey of [(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate?
The InChIKey is GPKODTUQMNKQDR-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16O4S/c1-9-5-7-10(8-6-9)17(14,15)16-12-4-2-3-11(12)13/h5-8,11-13H,2-4H2,1H3/t11-,12-/m1/s1.
What are the key properties of [(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate?
[(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate has a molecular weight of 256.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxycyclopentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102005144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).