benzoic acid;sulfurous acid

C7H8O5S — CID 67918797

IUPACbenzoic acid;sulfurous acid
SMILESO=C(O)c1ccccc1.O=S(O)O
InChIInChI=1S/C7H6O2.H2O3S/c8-7(9)6-4-2-1-3-5-6;1-4(2)3/h1-5H,(H,8,9);(H2,1,2,3)
InChIKeyKEKJRBFATJWJRP-UHFFFAOYSA-N
MW204.20 g/mol
LogP1.07
Rot. Bonds1

About benzoic acid;sulfurous acid

benzoic acid;sulfurous acid (PubChem CID 67918797) has the molecular formula C7H8O5S and a molecular weight of 204.20 g/mol. Its IUPAC name is benzoic acid;sulfurous acid.

Molecular Properties

Compound Namebenzoic acid;sulfurous acid
PubChem CID67918797
Molecular FormulaC7H8O5S
Molecular Weight204.20 g/mol
Exact Mass204.01
IUPAC Namebenzoic acid;sulfurous acid
SMILESO=C(O)c1ccccc1.O=S(O)O
InChIInChI=1S/C7H6O2.H2O3S/c8-7(9)6-4-2-1-3-5-6;1-4(2)3/h1-5H,(H,8,9);(H2,1,2,3)
InChIKeyKEKJRBFATJWJRP-UHFFFAOYSA-N
XLogP1.07
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 51.07
H-Bond Donors ≤ 53
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 benzoic acid;sulfurous acid?
The IUPAC name of benzoic acid;sulfurous acid (CID 67918797) is benzoic acid;sulfurous acid.
What is the SMILES notation for benzoic acid;sulfurous acid?
The canonical SMILES for benzoic acid;sulfurous acid is O=C(O)c1ccccc1.O=S(O)O.
What is the InChIKey of benzoic acid;sulfurous acid?
The InChIKey is KEKJRBFATJWJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.H2O3S/c8-7(9)6-4-2-1-3-5-6;1-4(2)3/h1-5H,(H,8,9);(H2,1,2,3).
What are the key properties of benzoic acid;sulfurous acid?
benzoic acid;sulfurous acid has a molecular weight of 204.20 g/mol, XLogP of 1.07, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;sulfurous acid is sourced from PubChem (CID 67918797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).