sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate

C13H24NNaO4S2 — CID 140893530

IUPACsodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate
SMILESCSOC1CCC(NC2CCCC(S(=O)(=O)[O-])C2)CC1.[Na+]
InChIInChI=1S/C13H25NO4S2.Na/c1-19-18-12-7-5-10(6-8-12)14-11-3-2-4-13(9-11)20(15,16)17;/h10-14H,2-9H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyQHOHYHSGIMDQBP-UHFFFAOYSA-M
MW345.46 g/mol
LogP-0.96
Rot. Bonds5

About sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate

sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate (PubChem CID 140893530) has the molecular formula C13H24NNaO4S2 and a molecular weight of 345.46 g/mol. Its IUPAC name is sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate
PubChem CID140893530
Molecular FormulaC13H24NNaO4S2
Molecular Weight345.46 g/mol
Exact Mass345.10
IUPAC Namesodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate
SMILESCSOC1CCC(NC2CCCC(S(=O)(=O)[O-])C2)CC1.[Na+]
InChIInChI=1S/C13H25NO4S2.Na/c1-19-18-12-7-5-10(6-8-12)14-11-3-2-4-13(9-11)20(15,16)17;/h10-14H,2-9H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyQHOHYHSGIMDQBP-UHFFFAOYSA-M
XLogP-0.96
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate?
The IUPAC name of sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate (CID 140893530) is sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate.
What is the SMILES notation for sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate?
The canonical SMILES for sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate is CSOC1CCC(NC2CCCC(S(=O)(=O)[O-])C2)CC1.[Na+].
What is the InChIKey of sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate?
The InChIKey is QHOHYHSGIMDQBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H25NO4S2.Na/c1-19-18-12-7-5-10(6-8-12)14-11-3-2-4-13(9-11)20(15,16)17;/h10-14H,2-9H2,1H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate?
sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate has a molecular weight of 345.46 g/mol, XLogP of -0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(4-methylsulfanyloxycyclohexyl)amino]cyclohexane-1-sulfonate is sourced from PubChem (CID 140893530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).