2-carboxyoxybenzenesulfonic acid

C7H6O6S — CID 18950115

IUPAC2-carboxyoxybenzenesulfonic acid
SMILESO=C(O)Oc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H6O6S/c8-7(9)13-5-3-1-2-4-6(5)14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKeyCZUSWJYAWTXIIZ-UHFFFAOYSA-N
MW218.19 g/mol
LogP0.99
Rot. Bonds2

About 2-carboxyoxybenzenesulfonic acid

2-carboxyoxybenzenesulfonic acid (PubChem CID 18950115) has the molecular formula C7H6O6S and a molecular weight of 218.19 g/mol. Its IUPAC name is 2-carboxyoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-carboxyoxybenzenesulfonic acid
PubChem CID18950115
Molecular FormulaC7H6O6S
Molecular Weight218.19 g/mol
Exact Mass217.99
IUPAC Name2-carboxyoxybenzenesulfonic acid
SMILESO=C(O)Oc1ccccc1S(=O)(=O)O
InChIInChI=1S/C7H6O6S/c8-7(9)13-5-3-1-2-4-6(5)14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKeyCZUSWJYAWTXIIZ-UHFFFAOYSA-N
XLogP0.99
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-sulfooxyphenyl) hydrogen carbonate
CID 70118698
sodium;hydride;2-(2-sulfophenoxy)benzenesulfonic acid
CID 175093945
azane;2-phenoxybenzenesulfonic acid
CID 173031156
2-methylsulfonyloxybenzenesulfonic acid
CID 14317974
2-(2-bromopropan-2-yloxy)benzenesulfonic acid;hydrochloride
CID 174951695
CID 173408230
CID 173408230
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
potassium;2-formyloxybenzenesulfonic acid;hydride
CID 174717304
2-(2-methyloctanoyloxy)benzenesulfonic acid
CID 22639146
2-butoxybenzenesulfonic acid
CID 22564598
lithium;2-sulfobenzoic acid;chloride
CID 87872456
2-(1,2,3,3,4,4,5,5,6,6,6-undecafluorohex-1-enoxy)benzenesulfonic acid
CID 56622537

Frequently Asked Questions

What is the IUPAC name of 2-carboxyoxybenzenesulfonic acid?
The IUPAC name of 2-carboxyoxybenzenesulfonic acid (CID 18950115) is 2-carboxyoxybenzenesulfonic acid.
What is the SMILES notation for 2-carboxyoxybenzenesulfonic acid?
The canonical SMILES for 2-carboxyoxybenzenesulfonic acid is O=C(O)Oc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-carboxyoxybenzenesulfonic acid?
The InChIKey is CZUSWJYAWTXIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S/c8-7(9)13-5-3-1-2-4-6(5)14(10,11)12/h1-4H,(H,8,9)(H,10,11,12).
What are the key properties of 2-carboxyoxybenzenesulfonic acid?
2-carboxyoxybenzenesulfonic acid has a molecular weight of 218.19 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyoxybenzenesulfonic acid is sourced from PubChem (CID 18950115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).