2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid

C14H28O5S — CID 89358540

IUPAC2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid
SMILESCCCCC(CC)COC(=O)C(C)(CC)CS(=O)(=O)O
InChIInChI=1S/C14H28O5S/c1-5-8-9-12(6-2)10-19-13(15)14(4,7-3)11-20(16,17)18/h12H,5-11H2,1-4H3,(H,16,17,18)
InChIKeyNUZMLAQAHPANCQ-UHFFFAOYSA-N
MW308.44 g/mol
LogP3.05
Rot. Bonds10

About 2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid

2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid (PubChem CID 89358540) has the molecular formula C14H28O5S and a molecular weight of 308.44 g/mol. Its IUPAC name is 2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid
PubChem CID89358540
Molecular FormulaC14H28O5S
Molecular Weight308.44 g/mol
Exact Mass308.17
IUPAC Name2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid
SMILESCCCCC(CC)COC(=O)C(C)(CC)CS(=O)(=O)O
InChIInChI=1S/C14H28O5S/c1-5-8-9-12(6-2)10-19-13(15)14(4,7-3)11-20(16,17)18/h12H,5-11H2,1-4H3,(H,16,17,18)
InChIKeyNUZMLAQAHPANCQ-UHFFFAOYSA-N
XLogP3.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Docusate
CID 11339
2-(Methylsulfonylthio)ethyl 2-propylpentanoate
CID 24759251
Sodium C-(2-ethylhexyl) 2-sulphosuccinate
CID 23681283
butanedioic acid, sulfo-, 4-(2-ethylhexyl) 1-methyl ester, sodium salt
CID 23674865
butanedioic acid, sulfo-, 1-(2-ethylhexyl) 4-methyl ester, sodium salt
CID 44152712
Bis(3,5,5-trimethyl-1-hexyl) sulphosuccinate
CID 54169644
Water bis(2-ethylhexyl) sulfosuccinate
CID 134813005
Hexanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, ammonium salt (1:1)
CID 106892
Hexanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, sodium salt (1:1)
CID 23675910
1-(2-Ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonic acid
CID 109545
4-(2-Ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid
CID 10991606
4-(2-Ethylhexyl) 2-sulfobutanedioate
CID 11124217

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid?
The IUPAC name of 2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid (CID 89358540) is 2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid.
What is the SMILES notation for 2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid?
The canonical SMILES for 2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid is CCCCC(CC)COC(=O)C(C)(CC)CS(=O)(=O)O.
What is the InChIKey of 2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid?
The InChIKey is NUZMLAQAHPANCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5S/c1-5-8-9-12(6-2)10-19-13(15)14(4,7-3)11-20(16,17)18/h12H,5-11H2,1-4H3,(H,16,17,18).
What are the key properties of 2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid?
2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid has a molecular weight of 308.44 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxycarbonyl)-2-methylbutane-1-sulfonic acid is sourced from PubChem (CID 89358540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).