butane-2-sulfonic acid;2-methylbutanoic acid

C9H20O5S — CID 54114092

IUPACbutane-2-sulfonic acid;2-methylbutanoic acid
SMILESCCC(C)C(=O)O.CCC(C)S(=O)(=O)O
InChIInChI=1S/C5H10O2.C4H10O3S/c1-3-4(2)5(6)7;1-3-4(2)8(5,6)7/h4H,3H2,1-2H3,(H,6,7);4H,3H2,1-2H3,(H,5,6,7)
InChIKeyNJCYNIPAUJEPFN-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.79
Rot. Bonds4

About butane-2-sulfonic acid;2-methylbutanoic acid

butane-2-sulfonic acid;2-methylbutanoic acid (PubChem CID 54114092) has the molecular formula C9H20O5S and a molecular weight of 240.32 g/mol. Its IUPAC name is butane-2-sulfonic acid;2-methylbutanoic acid.

Molecular Properties

Compound Namebutane-2-sulfonic acid;2-methylbutanoic acid
PubChem CID54114092
Molecular FormulaC9H20O5S
Molecular Weight240.32 g/mol
Exact Mass240.10
IUPAC Namebutane-2-sulfonic acid;2-methylbutanoic acid
SMILESCCC(C)C(=O)O.CCC(C)S(=O)(=O)O
InChIInChI=1S/C5H10O2.C4H10O3S/c1-3-4(2)5(6)7;1-3-4(2)8(5,6)7/h4H,3H2,1-2H3,(H,6,7);4H,3H2,1-2H3,(H,5,6,7)
InChIKeyNJCYNIPAUJEPFN-UHFFFAOYSA-N
XLogP1.79
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 butane-2-sulfonic acid;2-methylbutanoic acid?
The IUPAC name of butane-2-sulfonic acid;2-methylbutanoic acid (CID 54114092) is butane-2-sulfonic acid;2-methylbutanoic acid.
What is the SMILES notation for butane-2-sulfonic acid;2-methylbutanoic acid?
The canonical SMILES for butane-2-sulfonic acid;2-methylbutanoic acid is CCC(C)C(=O)O.CCC(C)S(=O)(=O)O.
What is the InChIKey of butane-2-sulfonic acid;2-methylbutanoic acid?
The InChIKey is NJCYNIPAUJEPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C4H10O3S/c1-3-4(2)5(6)7;1-3-4(2)8(5,6)7/h4H,3H2,1-2H3,(H,6,7);4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of butane-2-sulfonic acid;2-methylbutanoic acid?
butane-2-sulfonic acid;2-methylbutanoic acid has a molecular weight of 240.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2-sulfonic acid;2-methylbutanoic acid is sourced from PubChem (CID 54114092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).