[(1S,3S)-3-hydroxycyclohexyl] methanesulfonate

C7H14O4S — CID 88644147

IUPAC[(1S,3S)-3-hydroxycyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CCC[C@H](O)C1
InChIInChI=1S/C7H14O4S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h6-8H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyPBMZWBSAXZWCQT-BQBZGAKWSA-N
MW194.25 g/mol
LogP0.27
Rot. Bonds2

About [(1S,3S)-3-hydroxycyclohexyl] methanesulfonate

[(1S,3S)-3-hydroxycyclohexyl] methanesulfonate (PubChem CID 88644147) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is [(1S,3S)-3-hydroxycyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,3S)-3-hydroxycyclohexyl] methanesulfonate
PubChem CID88644147
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Name[(1S,3S)-3-hydroxycyclohexyl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1CCC[C@H](O)C1
InChIInChI=1S/C7H14O4S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h6-8H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyPBMZWBSAXZWCQT-BQBZGAKWSA-N
XLogP0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 50.27
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 [(1S,3S)-3-hydroxycyclohexyl] methanesulfonate?
The IUPAC name of [(1S,3S)-3-hydroxycyclohexyl] methanesulfonate (CID 88644147) is [(1S,3S)-3-hydroxycyclohexyl] methanesulfonate.
What is the SMILES notation for [(1S,3S)-3-hydroxycyclohexyl] methanesulfonate?
The canonical SMILES for [(1S,3S)-3-hydroxycyclohexyl] methanesulfonate is CS(=O)(=O)O[C@H]1CCC[C@H](O)C1.
What is the InChIKey of [(1S,3S)-3-hydroxycyclohexyl] methanesulfonate?
The InChIKey is PBMZWBSAXZWCQT-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H14O4S/c1-12(9,10)11-7-4-2-3-6(8)5-7/h6-8H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of [(1S,3S)-3-hydroxycyclohexyl] methanesulfonate?
[(1S,3S)-3-hydroxycyclohexyl] methanesulfonate has a molecular weight of 194.25 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-hydroxycyclohexyl] methanesulfonate is sourced from PubChem (CID 88644147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).