(2-sulfooxyphenyl) hydrogen carbonate

C7H6O7S — CID 70118698

IUPAC(2-sulfooxyphenyl) hydrogen carbonate
SMILESO=C(O)Oc1ccccc1OS(=O)(=O)O
InChIInChI=1S/C7H6O7S/c8-7(9)13-5-3-1-2-4-6(5)14-15(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKeyOKXNHFVJUCEVTR-UHFFFAOYSA-N
MW234.19 g/mol
LogP0.93
Rot. Bonds3

About (2-sulfooxyphenyl) hydrogen carbonate

(2-sulfooxyphenyl) hydrogen carbonate (PubChem CID 70118698) has the molecular formula C7H6O7S and a molecular weight of 234.19 g/mol. Its IUPAC name is (2-sulfooxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-sulfooxyphenyl) hydrogen carbonate
PubChem CID70118698
Molecular FormulaC7H6O7S
Molecular Weight234.19 g/mol
Exact Mass233.98
IUPAC Name(2-sulfooxyphenyl) hydrogen carbonate
SMILESO=C(O)Oc1ccccc1OS(=O)(=O)O
InChIInChI=1S/C7H6O7S/c8-7(9)13-5-3-1-2-4-6(5)14-15(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKeyOKXNHFVJUCEVTR-UHFFFAOYSA-N
XLogP0.93
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-sulfooxybenzoic acid;sulfuric acid
CID 68615389
2-carboxyoxybenzenesulfonic acid
CID 18950115
formic acid;2-sulfooxybenzoic acid
CID 175322032
2-Biphenylyl Sulfate Potassium Salt
CID 171369906
CID 173408230
CID 173408230
(2-carbamoylphenyl) hydrogen carbonate
CID 91199327
(2-tert-butylperoxyphenyl) hydrogen carbonate
CID 23046612
2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid
CID 175437149
[2-(2-aminopropyl)phenyl] hydrogen sulfate
CID 67113989
(2-propylphenyl) hydrogen sulfate
CID 22461372
1H-imidazole;2-sulfooxybenzoic acid
CID 174709210
2-fluorosulfonyloxybenzoic acid
CID 130224552

Frequently Asked Questions

What is the IUPAC name of (2-sulfooxyphenyl) hydrogen carbonate?
The IUPAC name of (2-sulfooxyphenyl) hydrogen carbonate (CID 70118698) is (2-sulfooxyphenyl) hydrogen carbonate.
What is the SMILES notation for (2-sulfooxyphenyl) hydrogen carbonate?
The canonical SMILES for (2-sulfooxyphenyl) hydrogen carbonate is O=C(O)Oc1ccccc1OS(=O)(=O)O.
What is the InChIKey of (2-sulfooxyphenyl) hydrogen carbonate?
The InChIKey is OKXNHFVJUCEVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O7S/c8-7(9)13-5-3-1-2-4-6(5)14-15(10,11)12/h1-4H,(H,8,9)(H,10,11,12).
What are the key properties of (2-sulfooxyphenyl) hydrogen carbonate?
(2-sulfooxyphenyl) hydrogen carbonate has a molecular weight of 234.19 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfooxyphenyl) hydrogen carbonate is sourced from PubChem (CID 70118698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).