disodium;2-sulfonatododecanoate

C12H22Na2O5S — CID 23139701

IUPACdisodium;2-sulfonatododecanoate
SMILESCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H24O5S.2Na/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17;;/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17);;/q;2*+1/p-2
InChIKeyKKGXXVNMUUFEDZ-UHFFFAOYSA-L
MW324.35 g/mol
LogP-4.81
Rot. Bonds11

About disodium;2-sulfonatododecanoate

disodium;2-sulfonatododecanoate (PubChem CID 23139701) has the molecular formula C12H22Na2O5S and a molecular weight of 324.35 g/mol. Its IUPAC name is disodium;2-sulfonatododecanoate.

Molecular Properties

Compound Namedisodium;2-sulfonatododecanoate
PubChem CID23139701
Molecular FormulaC12H22Na2O5S
Molecular Weight324.35 g/mol
Exact Mass324.10
IUPAC Namedisodium;2-sulfonatododecanoate
SMILESCCCCCCCCCCC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H24O5S.2Na/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17;;/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17);;/q;2*+1/p-2
InChIKeyKKGXXVNMUUFEDZ-UHFFFAOYSA-L
XLogP-4.81
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 5-4.81
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 disodium;2-sulfonatododecanoate?
The IUPAC name of disodium;2-sulfonatododecanoate (CID 23139701) is disodium;2-sulfonatododecanoate.
What is the SMILES notation for disodium;2-sulfonatododecanoate?
The canonical SMILES for disodium;2-sulfonatododecanoate is CCCCCCCCCCC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-sulfonatododecanoate?
The InChIKey is KKGXXVNMUUFEDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H24O5S.2Na/c1-2-3-4-5-6-7-8-9-10-11(12(13)14)18(15,16)17;;/h11H,2-10H2,1H3,(H,13,14)(H,15,16,17);;/q;2*+1/p-2.
What are the key properties of disodium;2-sulfonatododecanoate?
disodium;2-sulfonatododecanoate has a molecular weight of 324.35 g/mol, XLogP of -4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-sulfonatododecanoate is sourced from PubChem (CID 23139701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).