sodium 2-hydroxycyclohexane-1-sulfonic acid

C6H12NaO4S+ — CID 54601013

IUPACsodium 2-hydroxycyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)C1CCCCC1O.[Na+]
InChIInChI=1S/C6H12O4S.Na/c7-5-3-1-2-4-6(5)11(8,9)10;/h5-7H,1-4H2,(H,8,9,10);/q;+1
InChIKeyJNOSKOLXDMDVSS-UHFFFAOYSA-N
MW203.21 g/mol
LogP-2.82
Rot. Bonds1

About sodium 2-hydroxycyclohexane-1-sulfonic acid

sodium 2-hydroxycyclohexane-1-sulfonic acid (PubChem CID 54601013) has the molecular formula C6H12NaO4S+ and a molecular weight of 203.21 g/mol. Its IUPAC name is sodium 2-hydroxycyclohexane-1-sulfonic acid.

Molecular Properties

Compound Namesodium 2-hydroxycyclohexane-1-sulfonic acid
PubChem CID54601013
Molecular FormulaC6H12NaO4S+
Molecular Weight203.21 g/mol
Exact Mass203.03
IUPAC Namesodium 2-hydroxycyclohexane-1-sulfonic acid
SMILESO=S(=O)(O)C1CCCCC1O.[Na+]
InChIInChI=1S/C6H12O4S.Na/c7-5-3-1-2-4-6(5)11(8,9)10;/h5-7H,1-4H2,(H,8,9,10);/q;+1
InChIKeyJNOSKOLXDMDVSS-UHFFFAOYSA-N
XLogP-2.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 5-2.82
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxycyclohexane-1-sulfonic acid?
The IUPAC name of sodium 2-hydroxycyclohexane-1-sulfonic acid (CID 54601013) is sodium 2-hydroxycyclohexane-1-sulfonic acid.
What is the SMILES notation for sodium 2-hydroxycyclohexane-1-sulfonic acid?
The canonical SMILES for sodium 2-hydroxycyclohexane-1-sulfonic acid is O=S(=O)(O)C1CCCCC1O.[Na+].
What is the InChIKey of sodium 2-hydroxycyclohexane-1-sulfonic acid?
The InChIKey is JNOSKOLXDMDVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S.Na/c7-5-3-1-2-4-6(5)11(8,9)10;/h5-7H,1-4H2,(H,8,9,10);/q;+1.
What are the key properties of sodium 2-hydroxycyclohexane-1-sulfonic acid?
sodium 2-hydroxycyclohexane-1-sulfonic acid has a molecular weight of 203.21 g/mol, XLogP of -2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxycyclohexane-1-sulfonic acid is sourced from PubChem (CID 54601013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).