sodium decane-1-sulfonate

C10H21NaO3S — CID 2724181

IUPACsodium decane-1-sulfonate
SMILESCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22O3S.Na/c1-2-3-4-5-6-7-8-9-10-14(11,12)13;/h2-10H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyAIMUHNZKNFEZSN-UHFFFAOYSA-M
MW244.33 g/mol
LogP-0.32
Rot. Bonds9

About sodium decane-1-sulfonate

sodium decane-1-sulfonate (PubChem CID 2724181) has the molecular formula C10H21NaO3S and a molecular weight of 244.33 g/mol. Its IUPAC name is sodium decane-1-sulfonate.

Molecular Properties

Compound Namesodium decane-1-sulfonate
PubChem CID2724181
Molecular FormulaC10H21NaO3S
Molecular Weight244.33 g/mol
Exact Mass244.11
IUPAC Namesodium decane-1-sulfonate
SMILESCCCCCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H22O3S.Na/c1-2-3-4-5-6-7-8-9-10-14(11,12)13;/h2-10H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyAIMUHNZKNFEZSN-UHFFFAOYSA-M
XLogP-0.32
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 decane-1-sulfonate?
The IUPAC name of sodium decane-1-sulfonate (CID 2724181) is sodium decane-1-sulfonate.
What is the SMILES notation for sodium decane-1-sulfonate?
The canonical SMILES for sodium decane-1-sulfonate is CCCCCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium decane-1-sulfonate?
The InChIKey is AIMUHNZKNFEZSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O3S.Na/c1-2-3-4-5-6-7-8-9-10-14(11,12)13;/h2-10H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of sodium decane-1-sulfonate?
sodium decane-1-sulfonate has a molecular weight of 244.33 g/mol, XLogP of -0.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium decane-1-sulfonate is sourced from PubChem (CID 2724181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).