2-benzoylpropane-1,3-disulfinic acid

C10H12O5S2 — CID 175475699

IUPAC2-benzoylpropane-1,3-disulfinic acid
SMILESO=C(c1ccccc1)C(CS(=O)O)CS(=O)O
InChIInChI=1S/C10H12O5S2/c11-10(8-4-2-1-3-5-8)9(6-16(12)13)7-17(14)15/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
InChIKeyUKEJAJGJWYEVDN-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.93
Rot. Bonds6

About 2-benzoylpropane-1,3-disulfinic acid

2-benzoylpropane-1,3-disulfinic acid (PubChem CID 175475699) has the molecular formula C10H12O5S2 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-benzoylpropane-1,3-disulfinic acid.

Molecular Properties

Compound Name2-benzoylpropane-1,3-disulfinic acid
PubChem CID175475699
Molecular FormulaC10H12O5S2
Molecular Weight276.33 g/mol
Exact Mass276.01
IUPAC Name2-benzoylpropane-1,3-disulfinic acid
SMILESO=C(c1ccccc1)C(CS(=O)O)CS(=O)O
InChIInChI=1S/C10H12O5S2/c11-10(8-4-2-1-3-5-8)9(6-16(12)13)7-17(14)15/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
InChIKeyUKEJAJGJWYEVDN-UHFFFAOYSA-N
XLogP0.93
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzoylpropane-1,3-disulfinic acid?
The IUPAC name of 2-benzoylpropane-1,3-disulfinic acid (CID 175475699) is 2-benzoylpropane-1,3-disulfinic acid.
What is the SMILES notation for 2-benzoylpropane-1,3-disulfinic acid?
The canonical SMILES for 2-benzoylpropane-1,3-disulfinic acid is O=C(c1ccccc1)C(CS(=O)O)CS(=O)O.
What is the InChIKey of 2-benzoylpropane-1,3-disulfinic acid?
The InChIKey is UKEJAJGJWYEVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S2/c11-10(8-4-2-1-3-5-8)9(6-16(12)13)7-17(14)15/h1-5,9H,6-7H2,(H,12,13)(H,14,15).
What are the key properties of 2-benzoylpropane-1,3-disulfinic acid?
2-benzoylpropane-1,3-disulfinic acid has a molecular weight of 276.33 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoylpropane-1,3-disulfinic acid is sourced from PubChem (CID 175475699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).