[(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate

C14H20O4S — CID 58027648

IUPAC[(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C14H20O4S/c1-11-6-8-13(9-7-11)19(16,17)18-10-12-4-2-3-5-14(12)15/h6-9,12,14-15H,2-5,10H2,1H3/t12-,14+/m0/s1
InChIKeyACOAYXZFQYVUNX-GXTWGEPZSA-N
MW284.38 g/mol
LogP2.25
Rot. Bonds4

About [(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate

[(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate (PubChem CID 58027648) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is [(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate
PubChem CID58027648
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name[(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C14H20O4S/c1-11-6-8-13(9-7-11)19(16,17)18-10-12-4-2-3-5-14(12)15/h6-9,12,14-15H,2-5,10H2,1H3/t12-,14+/m0/s1
InChIKeyACOAYXZFQYVUNX-GXTWGEPZSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R)-2-hydroxycyclohexyl]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 [(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate (CID 58027648) is [(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CCCC[C@H]2O)cc1.
What is the InChIKey of [(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate?
The InChIKey is ACOAYXZFQYVUNX-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H20O4S/c1-11-6-8-13(9-7-11)19(16,17)18-10-12-4-2-3-5-14(12)15/h6-9,12,14-15H,2-5,10H2,1H3/t12-,14+/m0/s1.
What are the key properties of [(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate?
[(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate has a molecular weight of 284.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-hydroxycyclohexyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58027648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).