butan-2-one;sulfurous acid

C4H10O4S — CID 19882018

IUPACbutan-2-one;sulfurous acid
SMILESCCC(C)=O.O=S(O)O
InChIInChI=1S/C4H8O.H2O3S/c1-3-4(2)5;1-4(2)3/h3H2,1-2H3;(H2,1,2,3)
InChIKeyPXKPKQCNEHVTMN-UHFFFAOYSA-N
MW154.19 g/mol
LogP0.67
Rot. Bonds1

About butan-2-one;sulfurous acid

butan-2-one;sulfurous acid (PubChem CID 19882018) has the molecular formula C4H10O4S and a molecular weight of 154.19 g/mol. Its IUPAC name is butan-2-one;sulfurous acid.

Molecular Properties

Compound Namebutan-2-one;sulfurous acid
PubChem CID19882018
Molecular FormulaC4H10O4S
Molecular Weight154.19 g/mol
Exact Mass154.03
IUPAC Namebutan-2-one;sulfurous acid
SMILESCCC(C)=O.O=S(O)O
InChIInChI=1S/C4H8O.H2O3S/c1-3-4(2)5;1-4(2)3/h3H2,1-2H3;(H2,1,2,3)
InChIKeyPXKPKQCNEHVTMN-UHFFFAOYSA-N
XLogP0.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(butan-2-one);methane
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butan-2-one;methane;propan-2-one
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CID 158086231
butan-2-one;bis(2,2-dimethylpropane)
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Frequently Asked Questions

What is the IUPAC name of butan-2-one;sulfurous acid?
The IUPAC name of butan-2-one;sulfurous acid (CID 19882018) is butan-2-one;sulfurous acid.
What is the SMILES notation for butan-2-one;sulfurous acid?
The canonical SMILES for butan-2-one;sulfurous acid is CCC(C)=O.O=S(O)O.
What is the InChIKey of butan-2-one;sulfurous acid?
The InChIKey is PXKPKQCNEHVTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.H2O3S/c1-3-4(2)5;1-4(2)3/h3H2,1-2H3;(H2,1,2,3).
What are the key properties of butan-2-one;sulfurous acid?
butan-2-one;sulfurous acid has a molecular weight of 154.19 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;sulfurous acid is sourced from PubChem (CID 19882018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).