disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate

C12H20Na2O7S — CID 11971407

IUPACdisodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate
SMILESCCCCC(CC)COC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H22O7S.2Na/c1-3-5-6-9(4-2)8-19-11(13)7-10(12(14)15)20(16,17)18;;/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17,18);;/q;2*+1/p-2
InChIKeyKMXXRPGQXIGGPO-UHFFFAOYSA-L
MW354.33 g/mol
LogP-6.19
Rot. Bonds10

About disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate

disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate (PubChem CID 11971407) has the molecular formula C12H20Na2O7S and a molecular weight of 354.33 g/mol. Its IUPAC name is disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate.

Molecular Properties

Compound Namedisodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate
PubChem CID11971407
Molecular FormulaC12H20Na2O7S
Molecular Weight354.33 g/mol
Exact Mass354.07
IUPAC Namedisodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate
SMILESCCCCC(CC)COC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C12H22O7S.2Na/c1-3-5-6-9(4-2)8-19-11(13)7-10(12(14)15)20(16,17)18;;/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17,18);;/q;2*+1/p-2
InChIKeyKMXXRPGQXIGGPO-UHFFFAOYSA-L
XLogP-6.19
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 5-6.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate?
The IUPAC name of disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate (CID 11971407) is disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate.
What is the SMILES notation for disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate?
The canonical SMILES for disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate is CCCCC(CC)COC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate?
The InChIKey is KMXXRPGQXIGGPO-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22O7S.2Na/c1-3-5-6-9(4-2)8-19-11(13)7-10(12(14)15)20(16,17)18;;/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17,18);;/q;2*+1/p-2.
What are the key properties of disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate?
disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate has a molecular weight of 354.33 g/mol, XLogP of -6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate is sourced from PubChem (CID 11971407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).