hydrogen sulfite;toluene;hydrate

C7H11O4S- — CID 69184571

IUPAChydrogen sulfite;toluene;hydrate
SMILESCc1ccccc1.O.O=S([O-])O
InChIInChI=1S/C7H8.H2O3S.H2O/c1-7-5-3-2-4-6-7;1-4(2)3;/h2-6H,1H3;(H2,1,2,3);1H2/p-1
InChIKeyMJLQNWNYCCEMAX-UHFFFAOYSA-M
MW191.23 g/mol
LogP0.51
Rot. Bonds

About hydrogen sulfite;toluene;hydrate

hydrogen sulfite;toluene;hydrate (PubChem CID 69184571) has the molecular formula C7H11O4S- and a molecular weight of 191.23 g/mol. Its IUPAC name is hydrogen sulfite;toluene;hydrate.

Molecular Properties

Compound Namehydrogen sulfite;toluene;hydrate
PubChem CID69184571
Molecular FormulaC7H11O4S-
Molecular Weight191.23 g/mol
Exact Mass191.04
IUPAC Namehydrogen sulfite;toluene;hydrate
SMILESCc1ccccc1.O.O=S([O-])O
InChIInChI=1S/C7H8.H2O3S.H2O/c1-7-5-3-2-4-6-7;1-4(2)3;/h2-6H,1H3;(H2,1,2,3);1H2/p-1
InChIKeyMJLQNWNYCCEMAX-UHFFFAOYSA-M
XLogP0.51
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 hydrogen sulfite;toluene;hydrate?
The IUPAC name of hydrogen sulfite;toluene;hydrate (CID 69184571) is hydrogen sulfite;toluene;hydrate.
What is the SMILES notation for hydrogen sulfite;toluene;hydrate?
The canonical SMILES for hydrogen sulfite;toluene;hydrate is Cc1ccccc1.O.O=S([O-])O.
What is the InChIKey of hydrogen sulfite;toluene;hydrate?
The InChIKey is MJLQNWNYCCEMAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8.H2O3S.H2O/c1-7-5-3-2-4-6-7;1-4(2)3;/h2-6H,1H3;(H2,1,2,3);1H2/p-1.
What are the key properties of hydrogen sulfite;toluene;hydrate?
hydrogen sulfite;toluene;hydrate has a molecular weight of 191.23 g/mol, XLogP of 0.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfite;toluene;hydrate is sourced from PubChem (CID 69184571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).