2-sulfooxybenzoic acid

C7H6O6S — CID 10198308

💊View drug profile → salicylsulfuric acid
IUPAC2-sulfooxybenzoic acid
SMILESO=C(O)c1ccccc1OS(=O)(=O)O
InChIInChI=1S/C7H6O6S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKeyMOODSJOROWROTO-UHFFFAOYSA-N
MW218.19 g/mol
LogP0.57
Rot. Bonds3

About 2-sulfooxybenzoic acid

2-sulfooxybenzoic acid (PubChem CID 10198308) has the molecular formula C7H6O6S and a molecular weight of 218.19 g/mol. Its IUPAC name is 2-sulfooxybenzoic acid.

Molecular Properties

Compound Name2-sulfooxybenzoic acid
PubChem CID10198308
Molecular FormulaC7H6O6S
Molecular Weight218.19 g/mol
Exact Mass217.99
IUPAC Name2-sulfooxybenzoic acid
SMILESO=C(O)c1ccccc1OS(=O)(=O)O
InChIInChI=1S/C7H6O6S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKeyMOODSJOROWROTO-UHFFFAOYSA-N
XLogP0.57
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Salicylic Acid
CID 338
Methyl Salicylate
CID 4133
2,5-Dihydroxybenzoic acid
CID 3469
2,3-Dihydroxybenzoic Acid
CID 19
Salicylaldehyde
CID 6998
Sodium Salicylate
CID 16760658
2,4,6-Trihydroxybenzoic acid
CID 66520
Salicylate
CID 54675850
3-Methylsalicylic Acid
CID 6738
2'-Hydroxyacetophenone
CID 8375
2,4-Dihydroxybenzoic Acid
CID 1491
Ethyl Salicylate
CID 8365

Frequently Asked Questions

What is the IUPAC name of 2-sulfooxybenzoic acid?
The IUPAC name of 2-sulfooxybenzoic acid (CID 10198308) is 2-sulfooxybenzoic acid.
What is the SMILES notation for 2-sulfooxybenzoic acid?
The canonical SMILES for 2-sulfooxybenzoic acid is O=C(O)c1ccccc1OS(=O)(=O)O.
What is the InChIKey of 2-sulfooxybenzoic acid?
The InChIKey is MOODSJOROWROTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12).
What are the key properties of 2-sulfooxybenzoic acid?
2-sulfooxybenzoic acid has a molecular weight of 218.19 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfooxybenzoic acid is sourced from PubChem (CID 10198308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).