phenyl sulfite

C6H5O3S- — CID 14972829

IUPACphenyl sulfite
SMILESO=S([O-])Oc1ccccc1
InChIInChI=1S/C6H6O3S/c7-10(8)9-6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1
InChIKeyXRVQTYPOPTUZRF-UHFFFAOYSA-M
MW157.17 g/mol
LogP0.86
Rot. Bonds2

About phenyl sulfite

phenyl sulfite (PubChem CID 14972829) has the molecular formula C6H5O3S- and a molecular weight of 157.17 g/mol. Its IUPAC name is phenyl sulfite.

Molecular Properties

Compound Namephenyl sulfite
PubChem CID14972829
Molecular FormulaC6H5O3S-
Molecular Weight157.17 g/mol
Exact Mass157.00
IUPAC Namephenyl sulfite
SMILESO=S([O-])Oc1ccccc1
InChIInChI=1S/C6H6O3S/c7-10(8)9-6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1
InChIKeyXRVQTYPOPTUZRF-UHFFFAOYSA-M
XLogP0.86
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.86
H-Bond Donors ≤ 50
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 phenyl sulfite?
The IUPAC name of phenyl sulfite (CID 14972829) is phenyl sulfite.
What is the SMILES notation for phenyl sulfite?
The canonical SMILES for phenyl sulfite is O=S([O-])Oc1ccccc1.
What is the InChIKey of phenyl sulfite?
The InChIKey is XRVQTYPOPTUZRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O3S/c7-10(8)9-6-4-2-1-3-5-6/h1-5H,(H,7,8)/p-1.
What are the key properties of phenyl sulfite?
phenyl sulfite has a molecular weight of 157.17 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl sulfite is sourced from PubChem (CID 14972829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).