[(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

C15H20O4S — CID 11890254

IUPAC[(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2O)cc1
InChIInChI=1S/C15H20O4S/c1-10-2-6-13(7-3-10)20(17,18)19-9-14-11-4-5-12(8-11)15(14)16/h2-3,6-7,11-12,14-16H,4-5,8-9H2,1H3/t11-,12+,14-,15+/m1/s1
InChIKeyGMXQEGGWGFSJGM-OSRDXIQISA-N
MW296.39 g/mol
LogP2.11
Rot. Bonds4

About [(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate

[(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate (PubChem CID 11890254) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is [(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
PubChem CID11890254
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name[(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2O)cc1
InChIInChI=1S/C15H20O4S/c1-10-2-6-13(7-3-10)20(17,18)19-9-14-11-4-5-12(8-11)15(14)16/h2-3,6-7,11-12,14-16H,4-5,8-9H2,1H3/t11-,12+,14-,15+/m1/s1
InChIKeyGMXQEGGWGFSJGM-OSRDXIQISA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(4S)-4-[(4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl] 4-methylbenzenesulfonate
CID 70702115
[(4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]pentyl] 4-methylbenzenesulfonate
CID 102263901
Bicyclo[2.2.1]hept-2-yl 4-methylbenzenesulfonate
CID 289150
(6-Hydroxy-2-bicyclo[2.2.2]octanyl)methyl 4-methylbenzenesulfonate
CID 2825179
Bornyl tosylate
CID 12537124
rac-[(1R,2S)-2-hydroxycyclohexyl]methyl 4-methylbenzene-1-sulfonate
CID 58027648
(2-Hydroxycyclohexyl)methyl p-toluenesulfonate
CID 72741982
[(3S,3aS,5aS,6S,7R,9aR,9bS)-7-ethyl-6-(hydroxymethyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalen-3-yl] 4-methylbenzenesulfonate
CID 386134
6-Fluorobicyclo[2.2.1]hept-2-yl 4-methylbenzene-1-sulfonate
CID 548756
[(2R,6R)-6-fluoro-2-bicyclo[2.2.1]heptanyl] 4-methylbenzenesulfonate
CID 2780754
(3-Hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate
CID 2825185
{Bicyclo[2.2.1]heptan-2-yl}methyl 4-methylbenzene-1-sulfonate
CID 296947

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate (CID 11890254) is [(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2O)cc1.
What is the InChIKey of [(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
The InChIKey is GMXQEGGWGFSJGM-OSRDXIQISA-N. The full InChI is InChI=1S/C15H20O4S/c1-10-2-6-13(7-3-10)20(17,18)19-9-14-11-4-5-12(8-11)15(14)16/h2-3,6-7,11-12,14-16H,4-5,8-9H2,1H3/t11-,12+,14-,15+/m1/s1.
What are the key properties of [(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate?
[(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate has a molecular weight of 296.39 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11890254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).