[(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate

C12H16O4S — CID 166174485

IUPAC[(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate
SMILESO=S(=O)(O[C@@H]1CCCC[C@@H]1O)c1ccccc1
InChIInChI=1S/C12H16O4S/c13-11-8-4-5-9-12(11)16-17(14,15)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12+/m0/s1
InChIKeyCEWHRPZKFHWRLN-NWDGAFQWSA-N
MW256.32 g/mol
LogP1.70
Rot. Bonds3

About [(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate

[(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate (PubChem CID 166174485) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is [(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate.

Molecular Properties

Compound Name[(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate
PubChem CID166174485
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name[(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate
SMILESO=S(=O)(O[C@@H]1CCCC[C@@H]1O)c1ccccc1
InChIInChI=1S/C12H16O4S/c13-11-8-4-5-9-12(11)16-17(14,15)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12+/m0/s1
InChIKeyCEWHRPZKFHWRLN-NWDGAFQWSA-N
XLogP1.70
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 ≤ 51.70
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,2S)-2-hydroxycyclohexyl] benzenesulfonate?
The IUPAC name of [(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate (CID 166174485) is [(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate.
What is the SMILES notation for [(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate?
The canonical SMILES for [(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate is O=S(=O)(O[C@@H]1CCCC[C@@H]1O)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate?
The InChIKey is CEWHRPZKFHWRLN-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H16O4S/c13-11-8-4-5-9-12(11)16-17(14,15)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12+/m0/s1.
What are the key properties of [(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate?
[(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate has a molecular weight of 256.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-hydroxycyclohexyl] benzenesulfonate is sourced from PubChem (CID 166174485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).