benzene;2-oxopropane-1-sulfinate;tungsten

C15H15O3SW-3 — CID 21035165

IUPACbenzene;2-oxopropane-1-sulfinate;tungsten
SMILESCC(=O)CS(=O)[O-].[W].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/2C6H5.C3H6O3S.W/c2*1-2-4-6-5-3-1;1-3(4)2-7(5)6;/h2*1-5H;2H2,1H3,(H,5,6);/q2*-1;;/p-1
InChIKeyKVSXIOMKDRZHSX-UHFFFAOYSA-M
MW459.19 g/mol
LogP2.43
Rot. Bonds2

About benzene;2-oxopropane-1-sulfinate;tungsten

benzene;2-oxopropane-1-sulfinate;tungsten (PubChem CID 21035165) has the molecular formula C15H15O3SW-3 and a molecular weight of 459.19 g/mol. Its IUPAC name is benzene;2-oxopropane-1-sulfinate;tungsten.

Molecular Properties

Compound Namebenzene;2-oxopropane-1-sulfinate;tungsten
PubChem CID21035165
Molecular FormulaC15H15O3SW-3
Molecular Weight459.19 g/mol
Exact Mass459.03
IUPAC Namebenzene;2-oxopropane-1-sulfinate;tungsten
SMILESCC(=O)CS(=O)[O-].[W].[c-]1ccccc1.[c-]1ccccc1
InChIInChI=1S/2C6H5.C3H6O3S.W/c2*1-2-4-6-5-3-1;1-3(4)2-7(5)6;/h2*1-5H;2H2,1H3,(H,5,6);/q2*-1;;/p-1
InChIKeyKVSXIOMKDRZHSX-UHFFFAOYSA-M
XLogP2.43
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.19
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;2-oxopropane-1-sulfinate;tungsten?
The IUPAC name of benzene;2-oxopropane-1-sulfinate;tungsten (CID 21035165) is benzene;2-oxopropane-1-sulfinate;tungsten.
What is the SMILES notation for benzene;2-oxopropane-1-sulfinate;tungsten?
The canonical SMILES for benzene;2-oxopropane-1-sulfinate;tungsten is CC(=O)CS(=O)[O-].[W].[c-]1ccccc1.[c-]1ccccc1.
What is the InChIKey of benzene;2-oxopropane-1-sulfinate;tungsten?
The InChIKey is KVSXIOMKDRZHSX-UHFFFAOYSA-M. The full InChI is InChI=1S/2C6H5.C3H6O3S.W/c2*1-2-4-6-5-3-1;1-3(4)2-7(5)6;/h2*1-5H;2H2,1H3,(H,5,6);/q2*-1;;/p-1.
What are the key properties of benzene;2-oxopropane-1-sulfinate;tungsten?
benzene;2-oxopropane-1-sulfinate;tungsten has a molecular weight of 459.19 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-oxopropane-1-sulfinate;tungsten is sourced from PubChem (CID 21035165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).