2-sulfobenzoic acid;hydrate

C7H8O6S — CID 24820382

IUPAC2-sulfobenzoic acid;hydrate
SMILESO.O=C(O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H6O5S.H2O/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H2
InChIKeyHVJWSZOEEIYKSS-UHFFFAOYSA-N
MW220.20 g/mol
LogP-0.19
Rot. Bonds2

About 2-sulfobenzoic acid;hydrate

2-sulfobenzoic acid;hydrate (PubChem CID 24820382) has the molecular formula C7H8O6S and a molecular weight of 220.20 g/mol. Its IUPAC name is 2-sulfobenzoic acid;hydrate.

Molecular Properties

Compound Name2-sulfobenzoic acid;hydrate
PubChem CID24820382
Molecular FormulaC7H8O6S
Molecular Weight220.20 g/mol
Exact Mass220.00
IUPAC Name2-sulfobenzoic acid;hydrate
SMILESO.O=C(O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H6O5S.H2O/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H2
InChIKeyHVJWSZOEEIYKSS-UHFFFAOYSA-N
XLogP-0.19
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 5-0.19
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 2-sulfobenzoic acid;hydrate?
The IUPAC name of 2-sulfobenzoic acid;hydrate (CID 24820382) is 2-sulfobenzoic acid;hydrate.
What is the SMILES notation for 2-sulfobenzoic acid;hydrate?
The canonical SMILES for 2-sulfobenzoic acid;hydrate is O.O=C(O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-sulfobenzoic acid;hydrate?
The InChIKey is HVJWSZOEEIYKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5S.H2O/c8-7(9)5-3-1-2-4-6(5)13(10,11)12;/h1-4H,(H,8,9)(H,10,11,12);1H2.
What are the key properties of 2-sulfobenzoic acid;hydrate?
2-sulfobenzoic acid;hydrate has a molecular weight of 220.20 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfobenzoic acid;hydrate is sourced from PubChem (CID 24820382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).