benzimidazol-1-yl sulfite

C7H5N2O3S- — CID 57025015

IUPACbenzimidazol-1-yl sulfite
SMILESO=S([O-])On1cnc2ccccc21
InChIInChI=1S/C7H6N2O3S/c10-13(11)12-9-5-8-6-3-1-2-4-7(6)9/h1-5H,(H,10,11)/p-1
InChIKeyDDPVUDULVVVQBD-UHFFFAOYSA-M
MW197.20 g/mol
LogP0.26
Rot. Bonds2

About benzimidazol-1-yl sulfite

benzimidazol-1-yl sulfite (PubChem CID 57025015) has the molecular formula C7H5N2O3S- and a molecular weight of 197.20 g/mol. Its IUPAC name is benzimidazol-1-yl sulfite.

Molecular Properties

Compound Namebenzimidazol-1-yl sulfite
PubChem CID57025015
Molecular FormulaC7H5N2O3S-
Molecular Weight197.20 g/mol
Exact Mass197.00
IUPAC Namebenzimidazol-1-yl sulfite
SMILESO=S([O-])On1cnc2ccccc21
InChIInChI=1S/C7H6N2O3S/c10-13(11)12-9-5-8-6-3-1-2-4-7(6)9/h1-5H,(H,10,11)/p-1
InChIKeyDDPVUDULVVVQBD-UHFFFAOYSA-M
XLogP0.26
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 benzimidazol-1-yl sulfite?
The IUPAC name of benzimidazol-1-yl sulfite (CID 57025015) is benzimidazol-1-yl sulfite.
What is the SMILES notation for benzimidazol-1-yl sulfite?
The canonical SMILES for benzimidazol-1-yl sulfite is O=S([O-])On1cnc2ccccc21.
What is the InChIKey of benzimidazol-1-yl sulfite?
The InChIKey is DDPVUDULVVVQBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N2O3S/c10-13(11)12-9-5-8-6-3-1-2-4-7(6)9/h1-5H,(H,10,11)/p-1.
What are the key properties of benzimidazol-1-yl sulfite?
benzimidazol-1-yl sulfite has a molecular weight of 197.20 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzimidazol-1-yl sulfite is sourced from PubChem (CID 57025015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).