sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate

C8H15NaO4S — CID 103574224

IUPACsodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate
SMILESCC1(C)CCCCC1(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H16O4S.Na/c1-7(2)5-3-4-6-8(7,9)13(10,11)12;/h9H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyQITZCYPIBCUHLE-UHFFFAOYSA-M
MW230.26 g/mol
LogP-2.18
Rot. Bonds1

About sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate

sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate (PubChem CID 103574224) has the molecular formula C8H15NaO4S and a molecular weight of 230.26 g/mol. Its IUPAC name is sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate
PubChem CID103574224
Molecular FormulaC8H15NaO4S
Molecular Weight230.26 g/mol
Exact Mass230.06
IUPAC Namesodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate
SMILESCC1(C)CCCCC1(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H16O4S.Na/c1-7(2)5-3-4-6-8(7,9)13(10,11)12;/h9H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyQITZCYPIBCUHLE-UHFFFAOYSA-M
XLogP-2.18
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-2.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate?
The IUPAC name of sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate (CID 103574224) is sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate.
What is the SMILES notation for sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate?
The canonical SMILES for sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate is CC1(C)CCCCC1(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate?
The InChIKey is QITZCYPIBCUHLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O4S.Na/c1-7(2)5-3-4-6-8(7,9)13(10,11)12;/h9H,3-6H2,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate?
sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate has a molecular weight of 230.26 g/mol, XLogP of -2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-2,2-dimethylcyclohexane-1-sulfonate is sourced from PubChem (CID 103574224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).