sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate

C11H21NaO5S2 — CID 140658357

IUPACsodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate
SMILESCS(=O)C1CCC(OCCCCS(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C11H22O5S2.Na/c1-17(12)11-6-4-10(5-7-11)16-8-2-3-9-18(13,14)15;/h10-11H,2-9H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyLTURFOXLWSVDOA-UHFFFAOYSA-M
MW320.41 g/mol
LogP-1.98
Rot. Bonds7

About sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate

sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate (PubChem CID 140658357) has the molecular formula C11H21NaO5S2 and a molecular weight of 320.41 g/mol. Its IUPAC name is sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate
PubChem CID140658357
Molecular FormulaC11H21NaO5S2
Molecular Weight320.41 g/mol
Exact Mass320.07
IUPAC Namesodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate
SMILESCS(=O)C1CCC(OCCCCS(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C11H22O5S2.Na/c1-17(12)11-6-4-10(5-7-11)16-8-2-3-9-18(13,14)15;/h10-11H,2-9H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyLTURFOXLWSVDOA-UHFFFAOYSA-M
XLogP-1.98
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate?
The IUPAC name of sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate (CID 140658357) is sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate.
What is the SMILES notation for sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate?
The canonical SMILES for sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate is CS(=O)C1CCC(OCCCCS(=O)(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate?
The InChIKey is LTURFOXLWSVDOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22O5S2.Na/c1-17(12)11-6-4-10(5-7-11)16-8-2-3-9-18(13,14)15;/h10-11H,2-9H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate?
sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate has a molecular weight of 320.41 g/mol, XLogP of -1.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(4-methylsulfinylcyclohexyl)oxybutane-1-sulfonate is sourced from PubChem (CID 140658357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).