alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt

C7H14NaO4S — CID 71748844

IUPAC—
SMILESO=S(=O)(O)C(O)C1CCCCC1.[Na]
InChIInChI=1S/C7H14O4S.Na/c8-7(12(9,10)11)6-4-2-1-3-5-6;/h6-8H,1-5H2,(H,9,10,11);
InChIKeyKJFDHJUZCMBTLQ-UHFFFAOYSA-N
MW217.24 g/mol
LogP0.39
Rot. Bonds2

About alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt

alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt (PubChem CID 71748844) has the molecular formula C7H14NaO4S and a molecular weight of 217.24 g/mol.

Molecular Properties

Compound Namealpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt
PubChem CID71748844
Molecular FormulaC7H14NaO4S
Molecular Weight217.24 g/mol
Exact Mass217.05
IUPAC Name—
SMILESO=S(=O)(O)C(O)C1CCCCC1.[Na]
InChIInChI=1S/C7H14O4S.Na/c8-7(12(9,10)11)6-4-2-1-3-5-6;/h6-8H,1-5H2,(H,9,10,11);
InChIKeyKJFDHJUZCMBTLQ-UHFFFAOYSA-N
XLogP0.39
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl(hydroxy)methanesulfonic acid
CID 24965327
cyclohexylmethanedisulfonic acid
CID 151464619
sodium cycloheptyl(hydroxy)methanesulfonate
CID 103574480
2-cycloheptyl-2-hydroxyethanesulfonic acid
CID 115033560
1-cyclohexyl-2-cyclopentylethane-1,2-diol
CID 103459295
[(1S)-1-cyclohexylethyl] hydrogen sulfate
CID 101191225
1-cyano-2-cyclohexylethanesulfonic acid
CID 139523517
2-cycloheptyl-2-hydroxyethanesulfonyl fluoride
CID 115034579
1-(cycloheptylamino)ethanesulfonic acid
CID 147502327
cyclohexylcyclohexane;sulfuric acid
CID 67093853
cyclooctyl(cyclopropyl)methanol
CID 80603317
cyclohexanol;methanesulfonic acid
CID 87594838

Frequently Asked Questions

What is the IUPAC name of alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt?
The IUPAC name of alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt (CID 71748844) is not available.
What is the SMILES notation for alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt?
The canonical SMILES for alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt is O=S(=O)(O)C(O)C1CCCCC1.[Na].
What is the InChIKey of alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt?
The InChIKey is KJFDHJUZCMBTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S.Na/c8-7(12(9,10)11)6-4-2-1-3-5-6;/h6-8H,1-5H2,(H,9,10,11);.
What are the key properties of alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt?
alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt has a molecular weight of 217.24 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt is sourced from PubChem (CID 71748844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).