2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid

C12H26O7S2 — CID 87151518

IUPAC2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid
SMILESCCC(CC)C(OC(C(CC)CC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H26O7S2/c1-5-9(6-2)11(20(13,14)15)19-12(21(16,17)18)10(7-3)8-4/h9-12H,5-8H2,1-4H3,(H,13,14,15)(H,16,17,18)
InChIKeyNCJPOAMWBDXVKT-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.30
Rot. Bonds10

About 2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid

2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid (PubChem CID 87151518) has the molecular formula C12H26O7S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid.

Molecular Properties

Compound Name2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid
PubChem CID87151518
Molecular FormulaC12H26O7S2
Molecular Weight346.47 g/mol
Exact Mass346.11
IUPAC Name2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid
SMILESCCC(CC)C(OC(C(CC)CC)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H26O7S2/c1-5-9(6-2)11(20(13,14)15)19-12(21(16,17)18)10(7-3)8-4/h9-12H,5-8H2,1-4H3,(H,13,14,15)(H,16,17,18)
InChIKeyNCJPOAMWBDXVKT-UHFFFAOYSA-N
XLogP2.30
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-diethylphosphoryloxy-3-hydroxy-2-(hydroxymethyl)propane-1-sulfonic acid
CID 174290671
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277
(2R)-butane-2-sulfonic acid
CID 46398806
3-methyl-1-(3-methyl-1-sulfopentoxy)pentane-1-sulfonic acid
CID 87151605
2-[2-(sulfomethyl)butanoyloxycarbonyl]butane-1-sulfonic acid
CID 87128526
2-hydroxy-1-prop-2-enoxybutane-1-sulfonic acid
CID 174367736
1-sulfooxypropane-1-sulfonic acid
CID 87984449
sulfuric acid;triethyl(methyl)phosphanium
CID 174902291
CID 87069248
CID 87069248
1-aminooxy-2-methylpropane-1-sulfonic acid
CID 141379362
1-hydrazinylpropane-1-sulfonic acid
CID 15566458

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid?
The IUPAC name of 2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid (CID 87151518) is 2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid.
What is the SMILES notation for 2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid?
The canonical SMILES for 2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid is CCC(CC)C(OC(C(CC)CC)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid?
The InChIKey is NCJPOAMWBDXVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O7S2/c1-5-9(6-2)11(20(13,14)15)19-12(21(16,17)18)10(7-3)8-4/h9-12H,5-8H2,1-4H3,(H,13,14,15)(H,16,17,18).
What are the key properties of 2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid?
2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid has a molecular weight of 346.47 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(2-ethyl-1-sulfobutoxy)butane-1-sulfonic acid is sourced from PubChem (CID 87151518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).