(3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate

C15H20O4S — CID 2825185

IUPAC(3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2C3CCC(C3)C2O)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
InChIKeyGMXQEGGWGFSJGM-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.11
Rot. Bonds4

About (3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate

(3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate (PubChem CID 2825185) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate
PubChem CID2825185
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2C3CCC(C3)C2O)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
InChIKeyGMXQEGGWGFSJGM-UHFFFAOYSA-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 (3-hydroxy-2-bicyclo[2.2.1]heptanyl)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

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate (CID 2825185) is (3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2C3CCC(C3)C2O)cc1.
What is the InChIKey of (3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate?
The InChIKey is GMXQEGGWGFSJGM-UHFFFAOYSA-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.
What are the key properties of (3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate?
(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 (3-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 2825185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).