sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate

C8H15NaO5S — CID 164651326

IUPACsodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate
SMILESCCOC1CCC(O)(S(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C8H16O5S.Na/c1-2-13-7-3-5-8(9,6-4-7)14(10,11)12;/h7,9H,2-6H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyAWEZGKOLTXFMFF-UHFFFAOYSA-M
MW246.26 g/mol
LogP-2.80
Rot. Bonds3

About sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate

sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate (PubChem CID 164651326) has the molecular formula C8H15NaO5S and a molecular weight of 246.26 g/mol. Its IUPAC name is sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate
PubChem CID164651326
Molecular FormulaC8H15NaO5S
Molecular Weight246.26 g/mol
Exact Mass246.05
IUPAC Namesodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate
SMILESCCOC1CCC(O)(S(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C8H16O5S.Na/c1-2-13-7-3-5-8(9,6-4-7)14(10,11)12;/h7,9H,2-6H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyAWEZGKOLTXFMFF-UHFFFAOYSA-M
XLogP-2.80
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-2.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-ethoxy-1-hydroxycyclohexane-1-sulfonate?
The IUPAC name of sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate (CID 164651326) is sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate.
What is the SMILES notation for sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate?
The canonical SMILES for sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate is CCOC1CCC(O)(S(=O)(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate?
The InChIKey is AWEZGKOLTXFMFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O5S.Na/c1-2-13-7-3-5-8(9,6-4-7)14(10,11)12;/h7,9H,2-6H2,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate?
sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate has a molecular weight of 246.26 g/mol, XLogP of -2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethoxy-1-hydroxycyclohexane-1-sulfonate is sourced from PubChem (CID 164651326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).