3-sulfobenzoic acid

C7H6O5S — CID 8477

IUPAC3-sulfobenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C7H6O5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKeyQMWGSOMVXSRXQX-UHFFFAOYSA-N
MW202.19 g/mol
LogP0.63
Rot. Bonds2

About 3-sulfobenzoic acid

3-sulfobenzoic acid (PubChem CID 8477) has the molecular formula C7H6O5S and a molecular weight of 202.19 g/mol. Its IUPAC name is 3-sulfobenzoic acid.

Molecular Properties

Compound Name3-sulfobenzoic acid
PubChem CID8477
Molecular FormulaC7H6O5S
Molecular Weight202.19 g/mol
Exact Mass201.99
IUPAC Name3-sulfobenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C7H6O5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKeyQMWGSOMVXSRXQX-UHFFFAOYSA-N
XLogP0.63
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfobenzoic acid?
The IUPAC name of 3-sulfobenzoic acid (CID 8477) is 3-sulfobenzoic acid.
What is the SMILES notation for 3-sulfobenzoic acid?
The canonical SMILES for 3-sulfobenzoic acid is O=C(O)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-sulfobenzoic acid?
The InChIKey is QMWGSOMVXSRXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12).
What are the key properties of 3-sulfobenzoic acid?
3-sulfobenzoic acid has a molecular weight of 202.19 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfobenzoic acid is sourced from PubChem (CID 8477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).