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

C13H18O4S — CID 10934531

IUPAC[(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C13H18O4S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h6-9,12-14H,2-5H2,1H3/t12-,13-/m1/s1
InChIKeyBIZMDVFWYSXYEJ-CHWSQXEVSA-N
MW270.35 g/mol
LogP2.00
Rot. Bonds3

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

[(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate (PubChem CID 10934531) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate
PubChem CID10934531
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name[(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@H]2O)cc1
InChIInChI=1S/C13H18O4S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h6-9,12-14H,2-5H2,1H3/t12-,13-/m1/s1
InChIKeyBIZMDVFWYSXYEJ-CHWSQXEVSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate (CID 10934531) is [(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CCCC[C@H]2O)cc1.
What is the InChIKey of [(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate?
The InChIKey is BIZMDVFWYSXYEJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H18O4S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h6-9,12-14H,2-5H2,1H3/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate?
[(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate has a molecular weight of 270.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxycyclohexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10934531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).