2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid

C9H17NO7S2 — CID 174311742

IUPAC2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid
SMILESCC(C)(C=O)S(=O)(=O)O.CCC(C)(C#N)S(=O)(=O)O
InChIInChI=1S/C5H9NO3S.C4H8O4S/c1-3-5(2,4-6)10(7,8)9;1-4(2,3-5)9(6,7)8/h3H2,1-2H3,(H,7,8,9);3H,1-2H3,(H,6,7,8)
InChIKeyOOUBYNFIVBPMBD-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.42
Rot. Bonds4

About 2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid

2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid (PubChem CID 174311742) has the molecular formula C9H17NO7S2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid
PubChem CID174311742
Molecular FormulaC9H17NO7S2
Molecular Weight315.37 g/mol
Exact Mass315.04
IUPAC Name2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid
SMILESCC(C)(C=O)S(=O)(=O)O.CCC(C)(C#N)S(=O)(=O)O
InChIInChI=1S/C5H9NO3S.C4H8O4S/c1-3-5(2,4-6)10(7,8)9;1-4(2,3-5)9(6,7)8/h3H2,1-2H3,(H,7,8,9);3H,1-2H3,(H,6,7,8)
InChIKeyOOUBYNFIVBPMBD-UHFFFAOYSA-N
XLogP0.42
TPSA149.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid?
The IUPAC name of 2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid (CID 174311742) is 2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for 2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid?
The canonical SMILES for 2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid is CC(C)(C=O)S(=O)(=O)O.CCC(C)(C#N)S(=O)(=O)O.
What is the InChIKey of 2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid?
The InChIKey is OOUBYNFIVBPMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S.C4H8O4S/c1-3-5(2,4-6)10(7,8)9;1-4(2,3-5)9(6,7)8/h3H2,1-2H3,(H,7,8,9);3H,1-2H3,(H,6,7,8).
What are the key properties of 2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid?
2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid has a molecular weight of 315.37 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobutane-2-sulfonic acid;2-methyl-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 174311742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).