3-ethylpentane-3-sulfonic acid

C7H16O3S — CID 20540424

IUPAC3-ethylpentane-3-sulfonic acid
SMILESCCC(CC)(CC)S(=O)(=O)O
InChIInChI=1S/C7H16O3S/c1-4-7(5-2,6-3)11(8,9)10/h4-6H2,1-3H3,(H,8,9,10)
InChIKeyYIBYGYNITXLVIB-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.84
Rot. Bonds4

About 3-ethylpentane-3-sulfonic acid

3-ethylpentane-3-sulfonic acid (PubChem CID 20540424) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 3-ethylpentane-3-sulfonic acid.

Molecular Properties

Compound Name3-ethylpentane-3-sulfonic acid
PubChem CID20540424
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name3-ethylpentane-3-sulfonic acid
SMILESCCC(CC)(CC)S(=O)(=O)O
InChIInChI=1S/C7H16O3S/c1-4-7(5-2,6-3)11(8,9)10/h4-6H2,1-3H3,(H,8,9,10)
InChIKeyYIBYGYNITXLVIB-UHFFFAOYSA-N
XLogP1.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-ethylpentane-3-sulfonic acid;hydride
CID 173432345
3-(phosphonomethyl)pentane-3-sulfonic acid
CID 88642729
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CID 87757557
1,1-diaminopropane-1-sulfonic acid
CID 87299428
copper;1-hydroxypropane-1,1-disulfonic acid
CID 174846958
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
ethanesulfonic acid;2-methylpropane-2-sulfonic acid
CID 88898016
tributylborane;trifluoromethanesulfonic acid
CID 19887929
3-formylpentane-3-sulfonic acid
CID 174571660
3-[[4-(2-ethyl-2-sulfohexoxy)-4-oxobutanoyl]oxymethyl]heptane-3-sulfonic acid
CID 88760394
CID 88500193
CID 88500193
cobalt;ethanesulfonic acid
CID 162463828

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentane-3-sulfonic acid?
The IUPAC name of 3-ethylpentane-3-sulfonic acid (CID 20540424) is 3-ethylpentane-3-sulfonic acid.
What is the SMILES notation for 3-ethylpentane-3-sulfonic acid?
The canonical SMILES for 3-ethylpentane-3-sulfonic acid is CCC(CC)(CC)S(=O)(=O)O.
What is the InChIKey of 3-ethylpentane-3-sulfonic acid?
The InChIKey is YIBYGYNITXLVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-4-7(5-2,6-3)11(8,9)10/h4-6H2,1-3H3,(H,8,9,10).
What are the key properties of 3-ethylpentane-3-sulfonic acid?
3-ethylpentane-3-sulfonic acid has a molecular weight of 180.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentane-3-sulfonic acid is sourced from PubChem (CID 20540424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).